N-[4-({[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 731564
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccccc1)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-2-6-19(25)23-17-11-9-16(10-12-17)14-20(26)24-18(21(22)27)13-15-7-4-3-5-8-15/h3-5,7-12,18H,2,6,13-14H2,1H3,(H2,22,27)(H,23,25)(H,24,26)/t18-/m0/s1
• InChIKey: QVIGFRCIASLNLU-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-[4-(2-{[(1S)-2-amino-1-benzyl-2-oxoethyl]amino}-2-oxoethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.471066
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3066738
• LogD (pH = 7.4): 2.3066704
• Log P: 2.3066738
• 摩尔折射率: 105.1951 cm^3
• 极化性: 40.10613 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.6
• LOG S: -3.24
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 9