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

• ChemBase编号: 485189
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1c(c2cc(OC)ccc2)cccc1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C20H23N3O3/c1-14-13-21-19(24)10-11-23(14)20(25)22-18-9-4-3-8-17(18)15-6-5-7-16(12-15)26-2/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: OJEIHNWHHHCZHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• 别名: N-(3'-methoxybiphenyl-2-yl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.730907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1910963
• LogD (pH = 7.4): 2.1910946
• Log P: 2.1910965
• 摩尔折射率: 100.9432 cm^3
• 极化性: 39.493694 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.77
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3