N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 676836
• 分子式: C28H41N5O3
• 平均质量: 495.65684
• 单一同位素质量: 495.3209402
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCC1=C(CCCC1(C)C)C)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C28H41N5O3/c1-21-7-5-10-28(2,3)22(21)8-14-31-15-9-23-26(24(36-4)19-25(34)33(23)18-17-31)27(35)30-11-6-13-32-16-12-29-20-32/h12,16,19-20H,5-11,13-15,17-18H2,1-4H3,(H,30,35)
• InChIKey: ORVWOTJNOWYVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-3-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.220349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6242619
• LogD (pH = 7.4): 0.60943216
• Log P: 1.4311161
• 摩尔折射率: 145.6742 cm^3
• 极化性: 54.908566 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.24
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 8