N-[2-(4-chlorophenyl)ethyl]-1,1-dioxo-N-(pyridin-3-ylmethyl)-1λ6-thiolane-3-carboxamide

• ChemBase编号: 469139
• 分子式: C19H21ClN2O3S
• 平均质量: 392.89964
• 单一同位素质量: 392.09614122
• SMILES: S1(=O)(=O)CC(C(=O)N(Cc2cnccc2)CCc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CCN(C(=O)C1CCS(=O)(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C19H21ClN2O3S/c20-18-5-3-15(4-6-18)7-10-22(13-16-2-1-9-21-12-16)19(23)17-8-11-26(24,25)14-17/h1-6,9,12,17H,7-8,10-11,13-14H2
• InChIKey: WNOUVBYOLOHWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-1,1-dioxo-N-(pyridin-3-ylmethyl)-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-1,1-dioxo-N-(pyridin-3-ylmethyl)-1λ^6-thiolane-3-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-3-ylmethyl)tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4799709
• LogD (pH = 7.4): 1.5512357
• Log P: 1.5522454
• 摩尔折射率: 102.2376 cm^3
• 极化性: 40.29542 Å^3
• 极化表面积: 67.34 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.82
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 6