N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 522329
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c1(nnc(o1)CCC(=O)N(CC1CN(CC(C)C)CC1)C)c1sc(cc1)C
• Canonical SMILES: CC(CN1CCC(C1)CN(C(=O)CCc1nnc(o1)c1ccc(s1)C)C)C
• InChI: InChI=1S/C20H30N4O2S/c1-14(2)11-24-10-9-16(13-24)12-23(4)19(25)8-7-18-21-22-20(26-18)17-6-5-15(3)27-17/h5-6,14,16H,7-13H2,1-4H3
• InChIKey: OIIUSRWZDIFXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[(1-isobutyl-3-pyrrolidinyl)methyl]-N-methyl-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1318868
• LogD (pH = 7.4): -0.15395188
• Log P: 2.3194997
• 摩尔折射率: 120.2945 cm^3
• 极化性: 42.10812 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.86
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7