N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 342877
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1cc2c(nsn2)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H21N3O2S/c1-19(2)12-20(19,14-5-7-15(25-3)8-6-14)18(24)21-11-13-4-9-16-17(10-13)23-26-22-16/h4-10H,11-12H2,1-3H3,(H,21,24)
• InChIKey: DQNQQPPHJCUHET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.736274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9604993
• LogD (pH = 7.4): 3.9604993
• Log P: 3.9604993
• 摩尔折射率: 101.9397 cm^3
• 极化性: 40.265526 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.83
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5