N-cyclopropyl-3-{[(2,3-dihydroxypropyl)(methyl)carbamoyl]amino}-4-methoxybenzamide

• ChemBase编号: 842307
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: C(=O)(Nc1cc(C(=O)NC2CC2)ccc1OC)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)Nc1cc(ccc1OC)C(=O)NC1CC1)C)O
• InChI: InChI=1S/C16H23N3O5/c1-19(8-12(21)9-20)16(23)18-13-7-10(3-6-14(13)24-2)15(22)17-11-4-5-11/h3,6-7,11-12,20-21H,4-5,8-9H2,1-2H3,(H,17,22)(H,18,23)
• InChIKey: RWEJKXBGVLVGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[(2,3-dihydroxypropyl)(methyl)carbamoyl]amino}-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-3-{[(2,3-dihydroxypropyl)(methyl)carbamoyl]amino}-4-methoxybenzamide
• 别名: N-cyclopropyl-3-({[(2,3-dihydroxypropyl)(methyl)amino]carbonyl}amino)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 11.706782
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.613465
• LogD (pH = 7.4): -0.6134849
• Log P: -0.61346453
• 摩尔折射率: 89.2954 cm^3
• 极化性: 33.355003 Å^3
• 极化表面积: 111.13 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: 5
• 质子供体: 4
• Log P: -0.76
• LOG S: -2.32
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 7