N,2,3,6-tetramethyl-N-(thian-4-yl)quinoline-4-carboxamide

• ChemBase编号: 579107
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N(C1CCSCC1)C
• Canonical SMILES: CN(C(=O)c1c(C)c(C)nc2c1cc(C)cc2)C1CCSCC1
• InChI: InChI=1S/C19H24N2OS/c1-12-5-6-17-16(11-12)18(13(2)14(3)20-17)19(22)21(4)15-7-9-23-10-8-15/h5-6,11,15H,7-10H2,1-4H3
• InChIKey: LYJJMHRTNPFPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,3,6-tetramethyl-N-(thian-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,2,3,6-tetramethyl-N-(thian-4-yl)quinoline-4-carboxamide
• 别名: N,2,3,6-tetramethyl-N-(tetrahydro-2H-thiopyran-4-yl)-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4276893
• LogD (pH = 7.4): 3.439612
• Log P: 3.4397662
• 摩尔折射率: 97.9781 cm^3
• 极化性: 38.477497 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.16
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2