N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 528668
• 分子式: C25H27ClN2O3
• 平均质量: 438.94648
• 单一同位素质量: 438.17102041
• SMILES: n1c(c(CN(C(=O)CC)CC2OCCC2)cc2c1cc(cc2)Cl)c1ccc(cc1)OC
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1c1ccc(cc1)OC)Cl)CC1CCCO1
• InChI: InChI=1S/C25H27ClN2O3/c1-3-24(29)28(16-22-5-4-12-31-22)15-19-13-18-6-9-20(26)14-23(18)27-25(19)17-7-10-21(30-2)11-8-17/h6-11,13-14,22H,3-5,12,15-16H2,1-2H3
• InChIKey: WSNJMQWWYFLMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[7-chloro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.896924
• LogD (pH = 7.4): 4.897755
• Log P: 4.8977656
• 摩尔折射率: 121.707 cm^3
• 极化性: 50.028942 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.84
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5