3-chloro-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 656564
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1cc(c(N2CCCC2)cc1)Cl)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)Cl)N1CCCC1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C18H23ClN4O2/c1-12(2)17-20-16(21-25-17)11-22(3)18(24)13-6-7-15(14(19)10-13)23-8-4-5-9-23/h6-7,10,12H,4-5,8-9,11H2,1-3H3
• InChIKey: IHZGXXJQQUWHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: 3-chloro-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-(pyrrolidin-1-yl)benzamide
• 别名: 3-chloro-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-(1-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7740011
• LogD (pH = 7.4): 3.7740068
• Log P: 3.7740068
• 摩尔折射率: 100.0857 cm^3
• 极化性: 36.690304 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.67
• LOG S: -4.13
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5