3-({2-methyl-3-[(pyridin-2-ylmethyl)amino]phenyl}formamido)-N-(2-methylphenyl)propanamide

• ChemBase编号: 707565
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(c(c(NCc2ncccc2)ccc1)C)C(=O)NCCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CCNC(=O)c1cccc(c1C)NCc1ccccn1
• InChI: InChI=1S/C24H26N4O2/c1-17-8-3-4-11-21(17)28-23(29)13-15-26-24(30)20-10-7-12-22(18(20)2)27-16-19-9-5-6-14-25-19/h3-12,14,27H,13,15-16H2,1-2H3,(H,26,30)(H,28,29)
• InChIKey: UIDBOXLUHIUPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-methyl-3-[(pyridin-2-ylmethyl)amino]phenyl}formamido)-N-(2-methylphenyl)propanamide
• IUPAC传统名: 3-({2-methyl-3-[(pyridin-2-ylmethyl)amino]phenyl}formamido)-N-(2-methylphenyl)propanamide
• 别名: 2-methyl-N-{3-[(2-methylphenyl)amino]-3-oxopropyl}-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.26985
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.268925
• LogD (pH = 7.4): 3.2845504
• Log P: 3.2847536
• 摩尔折射率: 121.3041 cm^3
• 极化性: 44.680954 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.0
• LOG S: -2.54
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 8