N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 779128
• 分子式: C23H26N2O2S
• 平均质量: 394.52974
• 单一同位素质量: 394.17149908
• SMILES: n1c(c(CN(C(=O)CC)CC2OCCC2)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1c1cccs1)C)CC1CCCO1
• InChI: InChI=1S/C23H26N2O2S/c1-3-22(26)25(15-19-6-4-10-27-19)14-18-13-17-9-8-16(2)12-20(17)24-23(18)21-7-5-11-28-21/h5,7-9,11-13,19H,3-4,6,10,14-15H2,1-2H3
• InChIKey: ZKBNKVPAGDQMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.740973
• LogD (pH = 7.4): 4.741949
• Log P: 4.7419615
• 摩尔折射率: 112.3701 cm^3
• 极化性: 46.096848 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.88
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5