2-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 496718
• 分子式: C20H29N3O5S
• 平均质量: 423.52636
• 单一同位素质量: 423.18279204
• SMILES: c1(n(c(cn1)CN1Cc2c(cc(c(c2)OC)OC)CC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H29N3O5S/c1-5-29(24,25)20-21-12-17(23(20)8-9-26-2)14-22-7-6-15-10-18(27-3)19(28-4)11-16(15)13-22/h10-12H,5-9,13-14H2,1-4H3
• InChIKey: NMXBMWDIGVRJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3337445
• LogD (pH = 7.4): 1.3748983
• Log P: 1.3754491
• 摩尔折射率: 112.3643 cm^3
• 极化性: 43.869907 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.6
• LOG S: -0.66
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5