N'-(5-chloro-2-methylphenyl)-N-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)-N-(prop-2-en-1-yl)propanediamide

• ChemBase编号: 512042
• 分子式: C18H23ClN2O4S
• 平均质量: 398.90422
• 单一同位素质量: 398.10670591
• SMILES: S1(=O)(=O)CC(N(C(=O)CC(=O)Nc2cc(ccc2C)Cl)CC=C)(CC1)C
• Canonical SMILES: C=CCN(C1(C)CCS(=O)(=O)C1)C(=O)CC(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C18H23ClN2O4S/c1-4-8-21(18(3)7-9-26(24,25)12-18)17(23)11-16(22)20-15-10-14(19)6-5-13(15)2/h4-6,10H,1,7-9,11-12H2,2-3H3,(H,20,22)
• InChIKey: PELICQNSHAEILH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(5-chloro-2-methylphenyl)-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)propanediamide
• IUPAC传统名: N'-(5-chloro-2-methylphenyl)-N-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)propanediamide
• 别名: N-allyl-N'-(5-chloro-2-methylphenyl)-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.033164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6529703
• LogD (pH = 7.4): 1.6529694
• Log P: 1.6529703
• 摩尔折射率: 103.0786 cm^3
• 极化性: 39.8912 Å^3
• 极化表面积: 83.55 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: 1
• Log P: 1.9
• LOG S: -3.73
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 6