methyl 4-[(1-hydroxybutan-2-yl)(pyridin-2-ylmethyl)carbamoyl]benzoate

• ChemBase编号: 683889
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1)C(=O)OC)Cc1ccccn1)CO
• InChI: InChI=1S/C19H22N2O4/c1-3-17(13-22)21(12-16-6-4-5-11-20-16)18(23)14-7-9-15(10-8-14)19(24)25-2/h4-11,17,22H,3,12-13H2,1-2H3
• InChIKey: YOOZEZMZFSIVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(1-hydroxybutan-2-yl)(pyridin-2-ylmethyl)carbamoyl]benzoate
• IUPAC传统名: methyl 4-[(1-hydroxybutan-2-yl)(pyridin-2-ylmethyl)carbamoyl]benzoate
• 别名: methyl 4-{[[1-(hydroxymethyl)propyl](pyridin-2-ylmethyl)amino]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.093666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0943239
• LogD (pH = 7.4): 2.111756
• Log P: 2.1119833
• 摩尔折射率: 94.1237 cm^3
• 极化性: 36.11243 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.92
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 8