5-{[(3-hydroxy-3-phenylpropyl)(methyl)carbamoyl]amino}-2-methoxy-N-methylbenzamide

• ChemBase编号: 585743
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)NC)cc(NC(=O)N(CCC(c2ccccc2)O)C)ccc1OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C20H25N3O4/c1-21-19(25)16-13-15(9-10-18(16)27-3)22-20(26)23(2)12-11-17(24)14-7-5-4-6-8-14/h4-10,13,17,24H,11-12H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: BLIQBSKBGIENDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3-hydroxy-3-phenylpropyl)(methyl)carbamoyl]amino}-2-methoxy-N-methylbenzamide
• IUPAC传统名: 5-{[(3-hydroxy-3-phenylpropyl)(methyl)carbamoyl]amino}-2-methoxy-N-methylbenzamide
• 别名: 5-({[(3-hydroxy-3-phenylpropyl)(methyl)amino]carbonyl}amino)-2-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.358004
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3955057
• LogD (pH = 7.4): 1.3955053
• Log P: 1.3955058
• 摩尔折射率: 105.2699 cm^3
• 极化性: 39.283443 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 1.05
• LOG S: -2.81
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7