2-(2H-1,2,3-benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 761325
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(CN(CC1)C)O
• Canonical SMILES: OC1CN(C)CCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C14H19N5O2/c1-17-6-7-18(9-11(20)8-17)14(21)10-19-15-12-4-2-3-5-13(12)16-19/h2-5,11,20H,6-10H2,1H3
• InChIKey: HXZKZBGMGOVBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-methyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.497796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.204696
• LogD (pH = 7.4): -0.5530485
• Log P: -0.17823938
• 摩尔折射率: 89.309 cm^3
• 极化性: 31.125334 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.99
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 2