2-methyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}-1,4-diazepan-5-one

• ChemBase编号: 502714
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(N1CCC(=O)NCC1C)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1cccc(c1C)NCc1cccnc1)C
• InChI: InChI=1S/C20H24N4O2/c1-14-11-23-19(25)8-10-24(14)20(26)17-6-3-7-18(15(17)2)22-13-16-5-4-9-21-12-16/h3-7,9,12,14,22H,8,10-11,13H2,1-2H3,(H,23,25)
• InChIKey: ALGKQEUFEGSDHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}-1,4-diazepan-5-one
• 别名: 2-methyl-1-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.3763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0667542
• LogD (pH = 7.4): 1.1399801
• Log P: 1.141018
• 摩尔折射率: 102.5732 cm^3
• 极化性: 38.1298 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -1.51
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4