N-{4-[({[(1R,2R)-2-hydroxycyclohexyl]methyl}carbamoyl)methyl]phenyl}butanamide

• ChemBase编号: 670245
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(NC[C@@H]1[C@H](O)CCCC1)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C19H28N2O3/c1-2-5-18(23)21-16-10-8-14(9-11-16)12-19(24)20-13-15-6-3-4-7-17(15)22/h8-11,15,17,22H,2-7,12-13H2,1H3,(H,20,24)(H,21,23)/t15-,17-/m1/s1
• InChIKey: TXCXJXPKZNCLJE-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({[(1R,2R)-2-hydroxycyclohexyl]methyl}carbamoyl)methyl]phenyl}butanamide
• IUPAC传统名: N-{4-[({[(1R,2R)-2-hydroxycyclohexyl]methyl}carbamoyl)methyl]phenyl}butanamide
• 别名: N-{4-[2-({[(1R*,2R*)-2-hydroxycyclohexyl]methyl}amino)-2-oxoethyl]phenyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.097546
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.179664
• LogD (pH = 7.4): 2.179664
• Log P: 2.179664
• 摩尔折射率: 95.4911 cm^3
• 极化性: 36.562138 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.16
• LOG S: -3.47
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7