N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 503219
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1nc2c(n1C)ccc(C(=O)N(CCN1CCCCCC1)CC)c2
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)nnn2C)CCN1CCCCCC1
• InChI: InChI=1S/C18H27N5O/c1-3-23(13-12-22-10-6-4-5-7-11-22)18(24)15-8-9-17-16(14-15)19-20-21(17)2/h8-9,14H,3-7,10-13H2,1-2H3
• InChIKey: UNWRYVSCLSILKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-methyl-1,2,3-benzotriazole-5-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Log P: 2.393338
• 摩尔折射率: 107.6566 cm^3
• 极化性: 37.581367 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6873834
• LogD (pH = 7.4): 0.99154687

Provided by Chembridge

• Log P: 2.8
• LOG S: -4.0
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0