N-[(3-{4-[(methylcarbamoyl)amino]phenyl}phenyl)methyl]propanamide

• ChemBase编号: 631901
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(Nc1ccc(c2cc(CNC(=O)CC)ccc2)cc1)NC
• Canonical SMILES: CCC(=O)NCc1cccc(c1)c1ccc(cc1)NC(=O)NC
• InChI: InChI=1S/C18H21N3O2/c1-3-17(22)20-12-13-5-4-6-15(11-13)14-7-9-16(10-8-14)21-18(23)19-2/h4-11H,3,12H2,1-2H3,(H,20,22)(H2,19,21,23)
• InChIKey: GVXKXMMHHSZMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-{4-[(methylcarbamoyl)amino]phenyl}phenyl)methyl]propanamide
• IUPAC传统名: N-[(3-{4-[(methylcarbamoyl)amino]phenyl}phenyl)methyl]propanamide
• 别名: N-[(4'-{[(methylamino)carbonyl]amino}biphenyl-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.5728245
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.393463
• LogD (pH = 7.4): 2.3934627
• Log P: 2.393463
• 摩尔折射率: 92.1747 cm^3
• 极化性: 35.868935 Å^3
• 极化表面积: 70.23 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: 2
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.38
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5