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

• ChemBase编号: 646282
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C19H24N4O4/c1-25-17-8-13-5-6-22(10-14(13)9-18(17)26-2)19(24)16-12-23(21-20-16)11-15-4-3-7-27-15/h8-9,12,15H,3-7,10-11H2,1-2H3
• InChIKey: NNHMFLBEDOQELW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5716808
• LogD (pH = 7.4): 1.5716809
• Log P: 1.5716809
• 摩尔折射率: 110.9215 cm^3
• 极化性: 37.67953 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.96
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 3