2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 836665
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1c2c(c(nc1CNC(=O)CC1c3c(CC1)cccc3)C)CCCC2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H25N3O/c1-14-17-7-4-5-9-19(17)24-20(23-14)13-22-21(25)12-16-11-10-15-6-2-3-8-18(15)16/h2-3,6,8,16H,4-5,7,9-13H2,1H3,(H,22,25)
• InChIKey: JCBHTDXDBFBLLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.438138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.586137
• LogD (pH = 7.4): 3.5862715
• Log P: 3.5862737
• 摩尔折射率: 98.9106 cm^3
• 极化性: 37.827717 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.77
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4