N-{2-[(dimethylcarbamoyl)methyl]phenyl}-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 688333
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: C(=O)(N1C(c2nccs2)CCC1)Nc1c(CC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(N(C)C)Cc1ccccc1NC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C18H22N4O2S/c1-21(2)16(23)12-13-6-3-4-7-14(13)20-18(24)22-10-5-8-15(22)17-19-9-11-25-17/h3-4,6-7,9,11,15H,5,8,10,12H2,1-2H3,(H,20,24)
• InChIKey: FPQIDNUCWHCVOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-{2-[(dimethylcarbamoyl)methyl]phenyl}-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• 别名: N-{2-[2-(dimethylamino)-2-oxoethyl]phenyl}-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9743185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.676942
• LogD (pH = 7.4): 1.6771035
• Log P: 1.6771067
• 摩尔折射率: 98.7486 cm^3
• 极化性: 37.10753 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.28
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4