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

• ChemBase编号: 376982
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(ccc1)C)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1cccc(c1)C
• InChI: InChI=1S/C25H31N5O3/c1-19-5-3-6-20(15-19)17-28-11-7-21-24(22(33-2)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: SRAFGTCAOPAJRQ-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-methylphenyl)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-methylphenyl)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-methylbenzyl)-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: 15.243134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9217968
• LogD (pH = 7.4): 0.23879519
• Log P: 0.76326436
• 摩尔折射率: 130.7493 cm^3
• 极化性: 48.82066 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.24
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7