N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 563579
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12C(C(=O)N(CCn3ccc4c3cccc4)C)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C18H22N6O/c1-22(12-13-23-11-9-14-6-2-3-8-16(14)23)18(25)15-7-4-5-10-24-17(15)19-20-21-24/h2-3,6,8-9,11,15H,4-5,7,10,12-13H2,1H3
• InChIKey: QENMVWITKOFGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.091164
• LogD (pH = 7.4): 2.091164
• Log P: 2.091164
• 摩尔折射率: 108.0521 cm^3
• 极化性: 37.156734 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.71
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4