N-cyclopropyl-4-methoxy-3-({[(1S)-1-(3-methylpyridin-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 466323
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(Nc1cc(C(=O)NC2CC2)ccc1OC)N[C@H](c1ncccc1C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N[C@H](c1ncccc1C)C)C(=O)NC1CC1
• InChI: InChI=1S/C20H24N4O3/c1-12-5-4-10-21-18(12)13(2)22-20(26)24-16-11-14(6-9-17(16)27-3)19(25)23-15-7-8-15/h4-6,9-11,13,15H,7-8H2,1-3H3,(H,23,25)(H2,22,24,26)/t13-/m0/s1
• InChIKey: RBGYJILIGFFSLB-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-({[(1S)-1-(3-methylpyridin-2-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-({[(1S)-1-(3-methylpyridin-2-yl)ethyl]carbamoyl}amino)benzamide
• 别名: N-cyclopropyl-4-methoxy-3-[({[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 11.776239
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1059115
• LogD (pH = 7.4): 2.1530983
• Log P: 2.1537545
• 摩尔折射率: 103.6125 cm^3
• 极化性: 38.80443 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.71
• LOG S: -2.05
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6