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

• ChemBase编号: 466313
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OC)ccc1)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31N5O4/c1-33-20-6-3-5-19(15-20)17-28-11-7-21-24(22(34-2)16-23(31)30(21)14-13-28)25(32)27-8-4-10-29-12-9-26-18-29/h3,5-6,9,12,15-16,18H,4,7-8,10-11,13-14,17H2,1-2H3,(H,27,32)
• InChIKey: BHDZRKCMKMCATA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-[(3-methoxyphenyl)methyl]-7-oxo-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-3-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-(3-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.153172
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1802847
• LogD (pH = 7.4): -0.20443693
• Log P: 0.09217169
• 摩尔折射率: 132.1713 cm^3
• 极化性: 49.584213 Å^3
• 极化表面积: 88.93 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: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.54
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7