N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetamide

• ChemBase编号: 450849
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C(CN1C(=O)N(C)Cc2c1cccc2)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H24N4O2/c1-14-15(2)24-19-9-8-16(10-18(14)19)11-23-21(27)13-26-20-7-5-4-6-17(20)12-25(3)22(26)28/h4-10,24H,11-13H2,1-3H3,(H,23,27)
• InChIKey: YXMGAHQVQDODSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-1-yl)acetamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(3-methyl-2-oxo-3,4-dihydroquinazolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.077597
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3709908
• LogD (pH = 7.4): 2.3709908
• Log P: 2.3709908
• 摩尔折射率: 109.7551 cm^3
• 极化性: 42.506702 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.59
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4