1-cyclohexyl-4-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 398615
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: N1(C(=O)C2c3c(C(=O)C2)cccc3)CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)C(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C27H31N3O4/c31-25-13-24(22-10-4-5-11-23(22)25)27(33)29-15-21(34-18-19-7-6-12-28-14-19)16-30(26(32)17-29)20-8-2-1-3-9-20/h4-7,10-12,14,20-21,24H,1-3,8-9,13,15-18H2
• InChIKey: LCNGEXUHXHLKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(3-oxo-1,2-dihydroindene-1-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.308272
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9052932
• LogD (pH = 7.4): 1.9646153
• Log P: 1.9654408
• 摩尔折射率: 127.496 cm^3
• 极化性: 49.46433 Å^3
• 极化表面积: 79.81 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: 4.48
• LOG S: -2.91
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5