2-(2H-1,2,3-benzotriazol-2-yl)-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 375338
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N(C(Cc1ncccc1C)C)C
• Canonical SMILES: CC(N(C(=O)Cn1nc2c(n1)cccc2)C)Cc1ncccc1C
• InChI: InChI=1S/C18H21N5O/c1-13-7-6-10-19-17(13)11-14(2)22(3)18(24)12-23-20-15-8-4-5-9-16(15)21-23/h4-10,14H,11-12H2,1-3H3
• InChIKey: OUNXJKKIBJXGAL-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-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]acetamide

理论计算性质

Provided by Chembridge

• LOG S: -2.41
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.52

JChem

• 摩尔折射率: 103.3893 cm^3
• 极化性: 36.48653 Å^3
• 极化表面积: 63.91 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): 2.2310362
• LogD (pH = 7.4): 2.3583431
• Log P: 2.3602576