2-(2H-1,2,3-benzotriazol-2-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

• ChemBase编号: 572563
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C20H23N5O/c1-23-12-16-8-4-3-7-15(16)11-17(23)13-24(2)20(26)14-25-21-18-9-5-6-10-19(18)22-25/h3-10,17H,11-14H2,1-2H3
• InChIKey: KQMSYUCTNPOIGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]acetamide

理论计算性质

Provided by Chembridge

• Log P: 2.91
• LOG S: -4.23
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 112.9079 cm^3
• 极化性: 40.10909 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1906686
• LogD (pH = 7.4): 1.9166435
• Log P: 2.4477491