N-[4-(benzyloxy)-3-chlorophenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

• ChemBase编号: 787044
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1cc(c(OCc2ccccc2)cc1)Cl
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1ccc(c(c1)Cl)OCc1ccccc1)C
• InChI: InChI=1S/C20H22ClN3O3/c1-14-12-22-19(25)9-10-24(14)20(26)23-16-7-8-18(17(21)11-16)27-13-15-5-3-2-4-6-15/h2-8,11,14H,9-10,12-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: LEDBVMYIJGRJAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(benzyloxy)-3-chlorophenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[4-(benzyloxy)-3-chlorophenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• 别名: N-[4-(benzyloxy)-3-chlorophenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.092864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8723888
• LogD (pH = 7.4): 2.8723881
• Log P: 2.8723888
• 摩尔折射率: 105.2244 cm^3
• 极化性: 40.048374 Å^3
• 极化表面积: 70.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.84
• 极化表面积: 70.67 Å^2