3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-N-[(3-methylthiophen-2-yl)methyl]aniline

• ChemBase编号: 590899
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(nc(no1)C)C1N(C(=O)c2cc(NCc3c(ccs3)C)ccc2)CCC1
• Canonical SMILES: Cc1noc(n1)C1CCCN1C(=O)c1cccc(c1)NCc1sccc1C
• InChI: InChI=1S/C20H22N4O2S/c1-13-8-10-27-18(13)12-21-16-6-3-5-15(11-16)20(25)24-9-4-7-17(24)19-22-14(2)23-26-19/h3,5-6,8,10-11,17,21H,4,7,9,12H2,1-2H3
• InChIKey: FCVITECFAAFQKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-N-[(3-methylthiophen-2-yl)methyl]aniline
• IUPAC传统名: 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-N-[(3-methylthiophen-2-yl)methyl]aniline
• 别名: (3-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}phenyl)[(3-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.689034
• LogD (pH = 7.4): 3.6898425
• Log P: 3.6898527
• 摩尔折射率: 108.1337 cm^3
• 极化性: 39.27791 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.222668

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.43
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5