N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-N,2,2-trimethylcyclopropane-1-carboxamide

• ChemBase编号: 540775
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C1(C(C1)(C)C)(C(=O)N(Cc1cc2c(non2)cc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C21H23N3O3/c1-20(2)13-21(20,15-6-8-16(26-4)9-7-15)19(25)24(3)12-14-5-10-17-18(11-14)23-27-22-17/h5-11H,12-13H2,1-4H3
• InChIKey: WZRKACFJMDXAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-N,2,2-trimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-N,2,2-trimethylcyclopropane-1-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-N,2,2-trimethylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.390569
• LogD (pH = 7.4): 3.390569
• Log P: 3.390569
• 摩尔折射率: 102.4308 cm^3
• 极化性: 40.286255 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.81
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5