2-methoxy-5-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 532407
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(C(=O)N)c(ccc(NC(=O)NCCc2nc3c(c(n2)C)CCCC3)c1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H25N5O3/c1-12-14-5-3-4-6-16(14)25-18(23-12)9-10-22-20(27)24-13-7-8-17(28-2)15(11-13)19(21)26/h7-8,11H,3-6,9-10H2,1-2H3,(H2,21,26)(H2,22,24,27)
• InChIKey: PFLHKLVUMBKRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methoxy-5-({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]carbamoyl}amino)benzamide
• 别名: 2-methoxy-5-[({[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.2244625
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8062173
• LogD (pH = 7.4): 1.8065554
• Log P: 1.8065602
• 摩尔折射率: 107.1729 cm^3
• 极化性: 39.62234 Å^3
• 极化表面积: 119.23 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: 5
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.72
• 极化表面积: 119.23 Å^2
• 可自由旋转的化学键: 6