3-methanesulfonamido-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide

• ChemBase编号: 447297
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(NCCC(=O)NC1c2c(nc(nc2)c2ccccc2)CCC1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CCNS(=O)(=O)C
• InChI: InChI=1S/C18H22N4O3S/c1-26(24,25)20-11-10-17(23)21-15-8-5-9-16-14(15)12-19-18(22-16)13-6-3-2-4-7-13/h2-4,6-7,12,15,20H,5,8-11H2,1H3,(H,21,23)
• InChIKey: LBWVVECZXGRWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide
• IUPAC传统名: 3-methanesulfonamido-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide
• 别名: 3-[(methylsulfonyl)amino]-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.219634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.057419
• LogD (pH = 7.4): 1.0575871
• Log P: 1.0576502
• 摩尔折射率: 108.9125 cm^3
• 极化性: 39.267803 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.48
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5