N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 690830
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)Nc1ccc(SCc2occc2)cc1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C20H21N3O3S/c1-14-12-19(26-22-14)18-5-2-10-23(18)20(24)21-15-6-8-17(9-7-15)27-13-16-4-3-11-25-16/h3-4,6-9,11-12,18H,2,5,10,13H2,1H3,(H,21,24)
• InChIKey: FZRZJWGKNJSNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
• 别名: N-{4-[(2-furylmethyl)thio]phenyl}-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.361532
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0839643
• LogD (pH = 7.4): 3.0839682
• Log P: 3.0839686
• 摩尔折射率: 107.0915 cm^3
• 极化性: 39.83563 Å^3
• 极化表面积: 71.51 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: 1
• Log P: 1.87
• LOG S: -3.59
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 5