2-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 766518
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCc2c(C1)ccc(c2)SC
• InChI: InChI=1S/C21H22N2O2S/c1-22-19-7-5-17(25-2)10-16(19)12-20(22)21(24)23-9-8-14-11-18(26-3)6-4-15(14)13-23/h4-7,10-12H,8-9,13H2,1-3H3
• InChIKey: CAIJWVZMQZKALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(5-methoxy-1-methylindole-2-carbonyl)-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.748585
• LogD (pH = 7.4): 3.748585
• Log P: 3.748585
• 摩尔折射率: 107.9348 cm^3
• 极化性: 41.933605 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.16
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3