2,7,8-trimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 648648
• 分子式: C23H26N2O2S
• 平均质量: 394.52974
• 单一同位素质量: 394.17149908
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N(Cc2cscc2)CC2CCCO2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C23H26N2O2S/c1-15-6-7-20-21(11-16(2)24-22(20)17(15)3)23(26)25(12-18-8-10-28-14-18)13-19-5-4-9-27-19/h6-8,10-11,14,19H,4-5,9,12-13H2,1-3H3
• InChIKey: HOPRDASHMFVQDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,8-trimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 2,7,8-trimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)quinoline-4-carboxamide
• 别名: 2,7,8-trimethyl-N-(tetrahydro-2-furanylmethyl)-N-(3-thienylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5016356
• LogD (pH = 7.4): 4.5104957
• Log P: 4.51061
• 摩尔折射率: 113.4981 cm^3
• 极化性: 44.325047 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -5.0
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5