N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 408740
• 分子式: C15H15ClN4O2S
• 平均质量: 350.8232
• 单一同位素质量: 350.06042442
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)nnsc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1csnn1
• InChI: InChI=1S/C15H15ClN4O2S/c16-11-3-1-2-10(6-11)4-5-20-8-12(7-14(20)21)17-15(22)13-9-23-19-18-13/h1-3,6,9,12H,4-5,7-8H2,(H,17,22)
• InChIKey: AQIPIWSKCFLZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1,2,3-thiadiazole-4-carboxamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.711246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8829764
• LogD (pH = 7.4): 1.882958
• Log P: 1.8829768
• 摩尔折射率: 88.2323 cm^3
• 极化性: 33.22162 Å^3
• 极化表面积: 75.19 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: 2.5
• LOG S: -3.63
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5