N-(2-methoxyethyl)-4-({[(4-methoxypyridin-2-yl)methyl]carbamoyl}amino)-3-methylbenzamide

• ChemBase编号: 532658
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(Nc1c(cc(C(=O)NCCOC)cc1)C)NCc1nccc(c1)OC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)C)NC(=O)NCc1nccc(c1)OC
• InChI: InChI=1S/C19H24N4O4/c1-13-10-14(18(24)21-8-9-26-2)4-5-17(13)23-19(25)22-12-15-11-16(27-3)6-7-20-15/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,24)(H2,22,23,25)
• InChIKey: CYQUFOPVXLVJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-({[(4-methoxypyridin-2-yl)methyl]carbamoyl}amino)-3-methylbenzamide
• IUPAC传统名: N-(2-methoxyethyl)-4-({[(4-methoxypyridin-2-yl)methyl]carbamoyl}amino)-3-methylbenzamide
• 别名: N-(2-methoxyethyl)-4-[({[(4-methoxypyridin-2-yl)methyl]amino}carbonyl)amino]-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.063244
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7612334
• LogD (pH = 7.4): 1.066537
• Log P: 1.0724503
• 摩尔折射率: 102.9509 cm^3
• 极化性: 38.402767 Å^3
• 极化表面积: 101.58 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: 3
• Log P: 1.21
• LOG S: -2.95
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 8