5-methoxy-1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 818342
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H24N4O2/c1-13-16-6-4-5-7-17(16)24-20(23-13)12-22-21(26)19-11-14-10-15(27-3)8-9-18(14)25(19)2/h8-11H,4-7,12H2,1-3H3,(H,22,26)
• InChIKey: GYUUSIBPFMIKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.709126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7864358
• LogD (pH = 7.4): 2.7865705
• Log P: 2.7865722
• 摩尔折射率: 104.7945 cm^3
• 极化性: 40.5365 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.21
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4