N-(1,1-dioxo-1λ6-thiolan-3-yl)-2,6-dimethyl-N-(prop-2-en-1-yl)quinoline-4-carboxamide

• ChemBase编号: 429585
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S1(=O)(=O)CC(N(C(=O)c2c3c(nc(c2)C)ccc(c3)C)CC=C)CC1
• Canonical SMILES: C=CCN(C(=O)c1cc(C)nc2c1cc(C)cc2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H22N2O3S/c1-4-8-21(15-7-9-25(23,24)12-15)19(22)17-11-14(3)20-18-6-5-13(2)10-16(17)18/h4-6,10-11,15H,1,7-9,12H2,2-3H3
• InChIKey: XVEIRMGIWXUQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2,6-dimethyl-N-(prop-2-en-1-yl)quinoline-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2,6-dimethyl-N-(prop-2-en-1-yl)quinoline-4-carboxamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-2,6-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5800736
• LogD (pH = 7.4): 1.5849553
• Log P: 1.5850179
• 摩尔折射率: 98.1975 cm^3
• 极化性: 39.396465 Å^3
• 极化表面积: 67.34 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.29
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 4