7-chloro-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,3,5-trimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 686412
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C19H20ClN3O3/c1-10-7-13-11(2)16(25-17(13)14(20)8-10)19(24)23(3)9-15-21-18(26-22-15)12-5-4-6-12/h7-8,12H,4-6,9H2,1-3H3
• InChIKey: KMBZXCIKRFCTJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,3,5-trimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,3,5-trimethyl-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,3,5-trimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.296841
• LogD (pH = 7.4): 4.296841
• Log P: 4.296841
• 摩尔折射率: 99.7159 cm^3
• 极化性: 37.949486 Å^3
• 极化表面积: 72.37 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: 0
• Log P: 2.66
• LOG S: -4.2
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4