2-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 325368
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C22H30N4O3/c1-28-20-12-17-9-10-25(14-18(17)13-21(20)29-2)22(27)19-15-26(24-23-19)11-8-16-6-4-3-5-7-16/h12-13,15-16H,3-11,14H2,1-2H3
• InChIKey: KFIHHTIYKZAPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.63399
• LogD (pH = 7.4): 3.63399
• Log P: 3.63399
• 摩尔折射率: 123.0898 cm^3
• 极化性: 42.46335 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.93
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4