3-{[(2-cyclopropylphenyl)carbamoyl](2-phenylethyl)amino}propanamide

• ChemBase编号: 677878
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(Nc1c(C2CC2)cccc1)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: NC(=O)CCN(C(=O)Nc1ccccc1C1CC1)CCc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c22-20(25)13-15-24(14-12-16-6-2-1-3-7-16)21(26)23-19-9-5-4-8-18(19)17-10-11-17/h1-9,17H,10-15H2,(H2,22,25)(H,23,26)
• InChIKey: DJQKYONEAVNDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-cyclopropylphenyl)carbamoyl](2-phenylethyl)amino}propanamide
• IUPAC传统名: 3-{[(2-cyclopropylphenyl)carbamoyl](2-phenylethyl)amino}propanamide
• 别名: N~3~-{[(2-cyclopropylphenyl)amino]carbonyl}-N~3~-(2-phenylethyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 13.431713
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0272338
• LogD (pH = 7.4): 3.0272334
• Log P: 3.0272338
• 摩尔折射率: 103.7535 cm^3
• 极化性: 39.229015 Å^3
• 极化表面积: 75.43 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: 2
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.39
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8