methyl 3-{methyl[(3-methylpyridin-4-yl)methyl]carbamoyl}benzoate

• ChemBase编号: 714941
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C17H18N2O3/c1-12-10-18-8-7-15(12)11-19(2)16(20)13-5-4-6-14(9-13)17(21)22-3/h4-10H,11H2,1-3H3
• InChIKey: QSOVQPNWXCZMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{methyl[(3-methylpyridin-4-yl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-{methyl[(3-methylpyridin-4-yl)methyl]carbamoyl}benzoate
• 别名: methyl 3-({methyl[(3-methylpyridin-4-yl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0193431
• LogD (pH = 7.4): 2.2895808
• Log P: 2.2949374
• 摩尔折射率: 84.452 cm^3
• 极化性: 31.722689 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5