1-cyclohexyl-4-(isoquinoline-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 494437
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: N1(C(=O)c2ncc3c(c2)cccc3)CC(=O)N(CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(c1ncc2c(c1)cccc2)N1CC(OCc2ccccn2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C27H30N4O3/c32-26-18-30(27(33)25-14-20-8-4-5-9-21(20)15-29-25)16-24(34-19-22-10-6-7-13-28-22)17-31(26)23-11-2-1-3-12-23/h4-10,13-15,23-24H,1-3,11-12,16-19H2
• InChIKey: HCHJPYBMRBFLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(isoquinoline-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(isoquinoline-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-(3-isoquinolinylcarbonyl)-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.400013
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7679374
• LogD (pH = 7.4): 2.7759917
• Log P: 2.7760954
• 摩尔折射率: 128.2437 cm^3
• 极化性: 51.010284 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.58
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5