1-cyclohexyl-6-(pyridin-3-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 520860
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: N1(C(=O)CN(Cc2c3c(ncc2)cccc3)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C27H32N4O2/c32-27-19-30(16-22-12-14-29-26-11-5-4-10-25(22)26)17-24(33-20-21-7-6-13-28-15-21)18-31(27)23-8-2-1-3-9-23/h4-7,10-15,23-24H,1-3,8-9,16-20H2
• InChIKey: GEMREOACJNEETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-6-(pyridin-3-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-6-(pyridin-3-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-6-(3-pyridinylmethoxy)-4-(4-quinolinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5567439
• LogD (pH = 7.4): 3.1079276
• Log P: 3.338028
• 摩尔折射率: 128.4368 cm^3
• 极化性: 51.565712 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.42
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6