2,2-dimethyl-N-{5-methyl-3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]thiophen-2-yl}propanamide

• ChemBase编号: 835680
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1cc(sc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-11-9-15(25-21-11)14-7-6-8-22(14)17(23)13-10-12(2)26-16(13)20-18(24)19(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,20,24)
• InChIKey: REONKEDLXYHTKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{5-methyl-3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]thiophen-2-yl}propanamide
• IUPAC传统名: 2,2-dimethyl-N-{5-methyl-3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]thiophen-2-yl}propanamide
• 别名: 2,2-dimethyl-N-(5-methyl-3-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]carbonyl}-2-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.357834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1567283
• LogD (pH = 7.4): 4.1562834
• Log P: 4.1567383
• 摩尔折射率: 102.552 cm^3
• 极化性: 38.03618 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.42
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4