N-[4-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 510870
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1c2c(c(nc1CNC(=O)Cc1ccc(NC(=O)CCC)cc1)C)CCCC2
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H28N4O2/c1-3-6-21(27)25-17-11-9-16(10-12-17)13-22(28)23-14-20-24-15(2)18-7-4-5-8-19(18)26-20/h9-12H,3-8,13-14H2,1-2H3,(H,23,28)(H,25,27)
• InChIKey: FRIOZVHRQHLURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-[4-(2-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}-2-oxoethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.99246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.227916
• LogD (pH = 7.4): 3.22805
• Log P: 3.2280526
• 摩尔折射率: 110.6129 cm^3
• 极化性: 41.669754 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 2.41
• LOG S: -4.03
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7