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

• ChemBase编号: 488230
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc2c(cc1)cccc2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H31N5O3/c1-36-25-18-26(34)33-16-15-31(19-21-7-8-22-5-2-3-6-23(22)17-21)13-9-24(33)27(25)28(35)30-10-4-12-32-14-11-29-20-32/h2-3,5-8,11,14,17-18,20H,4,9-10,12-13,15-16,19H2,1H3,(H,30,35)
• InChIKey: YFXYRRLZUPUAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-3-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-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-(2-naphthylmethyl)-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: 15.270581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5189661
• LogD (pH = 7.4): 0.6630047
• Log P: 1.2393197
• 摩尔折射率: 142.1583 cm^3
• 极化性: 54.558926 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: 2.75
• LOG S: -4.88
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7