N-cyclopropyl-4-methoxy-3-({[(5-oxopyrrolidin-2-yl)methyl](propan-2-yl)carbamoyl}amino)benzamide

• ChemBase编号: 493186
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: C(=O)(N(CC1NC(=O)CC1)C(C)C)Nc1cc(C(=O)NC2CC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N(C(C)C)CC1CCC(=O)N1)C(=O)NC1CC1
• InChI: InChI=1S/C20H28N4O4/c1-12(2)24(11-15-7-9-18(25)21-15)20(27)23-16-10-13(4-8-17(16)28-3)19(26)22-14-5-6-14/h4,8,10,12,14-15H,5-7,9,11H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)
• InChIKey: ZJJLADVYPQJCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-({[(5-oxopyrrolidin-2-yl)methyl](propan-2-yl)carbamoyl}amino)benzamide
• IUPAC传统名: N-cyclopropyl-3-({isopropyl[(5-oxopyrrolidin-2-yl)methyl]carbamoyl}amino)-4-methoxybenzamide
• 别名: N-cyclopropyl-3-[({isopropyl[(5-oxopyrrolidin-2-yl)methyl]amino}carbonyl)amino]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 11.680867
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7889877
• LogD (pH = 7.4): 0.7889666
• Log P: 0.78898823
• 摩尔折射率: 106.1671 cm^3
• 极化性: 39.9148 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: -0.41
• LOG S: -2.99
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7