6-(benzyloxy)-1-cyclohexyl-4-(2-methylpyridine-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 467925
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)c2c(nccc2)C)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)c1cccnc1C
• InChI: InChI=1S/C25H31N3O3/c1-19-23(13-8-14-26-19)25(30)27-15-22(31-18-20-9-4-2-5-10-20)16-28(24(29)17-27)21-11-6-3-7-12-21/h2,4-5,8-10,13-14,21-22H,3,6-7,11-12,15-18H2,1H3
• InChIKey: NWDDJGFNXGVXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-(2-methylpyridine-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-(2-methylpyridine-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-[(2-methyl-3-pyridinyl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.402048
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.624122
• LogD (pH = 7.4): 2.6677513
• Log P: 2.668339
• 摩尔折射率: 119.4361 cm^3
• 极化性: 46.16194 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -3.97
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5