2-(furan-2-yl)-N-({1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-oxoacetamide

• ChemBase编号: 536496
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: C(=O)(C(=O)NCC1CN(Cc2nc(cs2)C)CC1)c1occc1
• Canonical SMILES: Cc1csc(n1)CN1CCC(C1)CNC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C16H19N3O3S/c1-11-10-23-14(18-11)9-19-5-4-12(8-19)7-17-16(21)15(20)13-3-2-6-22-13/h2-3,6,10,12H,4-5,7-9H2,1H3,(H,17,21)
• InChIKey: MTEMCCKQWCMGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-({1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-oxoacetamide
• IUPAC传统名: 2-(furan-2-yl)-N-({1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-oxoacetamide
• 别名: 2-(2-furyl)-N-({1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.061148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8273758
• LogD (pH = 7.4): 0.5062433
• Log P: 0.639665
• 摩尔折射率: 86.6743 cm^3
• 极化性: 33.183716 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.78
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6