2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}ethan-1-one

• ChemBase编号: 826483
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C17H25N5O2/c1-20(2)13-17(24)8-5-10-21(11-9-17)16(23)12-22-18-14-6-3-4-7-15(14)19-22/h3-4,6-7,24H,5,8-13H2,1-2H3
• InChIKey: KDEGOLRNIACWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}ethanone
• 别名: 1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-[(dimethylamino)methyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.892767
• LogD (pH = 7.4): -1.384011
• Log P: 0.3828115
• 摩尔折射率: 103.574 cm^3
• 极化性: 36.646595 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.67
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4