6,7-dimethoxy-2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 858364
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12C(C(=O)N3Cc4c(cc(c(c4)OC)OC)CC3)CCCCn1nnn2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C18H23N5O3/c1-25-15-9-12-6-8-22(11-13(12)10-16(15)26-2)18(24)14-5-3-4-7-23-17(14)19-20-21-23/h9-10,14H,3-8,11H2,1-2H3
• InChIKey: ZNGTZEVUQCVUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 9-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4160242
• LogD (pH = 7.4): 1.4160242
• Log P: 1.4160242
• 摩尔折射率: 108.8285 cm^3
• 极化性: 36.316494 Å^3
• 极化表面积: 82.37 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: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.58
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 3