N-(2,3-dihydro-1H-inden-2-yl)-N,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 701163
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)C1Cc2ccccc2CN1C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O/c1-22-14-18-10-6-5-9-17(18)13-20(22)21(24)23(2)19-11-15-7-3-4-8-16(15)12-19/h3-10,19-20H,11-14H2,1-2H3
• InChIKey: IEINVWMHXORPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N,2-dimethyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6691542
• LogD (pH = 7.4): 3.1743875
• Log P: 3.39767
• 摩尔折射率: 97.7032 cm^3
• 极化性: 37.798298 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2