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

• ChemBase编号: 831113
• 分子式: C23H29N5O3S
• 平均质量: 455.57306
• 单一同位素质量: 455.19911081
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(ccs1)C)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C23H29N5O3S/c1-17-5-13-32-20(17)15-26-9-4-18-22(19(31-2)14-21(29)28(18)12-11-26)23(30)25-6-3-8-27-10-7-24-16-27/h5,7,10,13-14,16H,3-4,6,8-9,11-12,15H2,1-2H3,(H,25,30)
• InChIKey: XBIJSHKCOKBZQX-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-methylthiophen-2-yl)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-methylthiophen-2-yl)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-methyl-2-thienyl)methyl]-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: 15.088718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2060125
• LogD (pH = 7.4): 0.0043441514
• Log P: 0.67614573
• 摩尔折射率: 127.6392 cm^3
• 极化性: 47.494614 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: 1.67
• LOG S: -4.2
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7