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

• ChemBase编号: 512211
• 分子式: C28H27ClN2O3S
• 平均质量: 507.04358
• 单一同位素质量: 506.14309141
• SMILES: n1c(c(CN(C(=O)Cc2cscc2)CC2OCCC2)cc2c1cc(cc2)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(Cl)ccc2cc1CN(C(=O)Cc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C28H27ClN2O3S/c1-33-24-8-5-20(6-9-24)28-22(14-21-4-7-23(29)15-26(21)30-28)16-31(17-25-3-2-11-34-25)27(32)13-19-10-12-35-18-19/h4-10,12,14-15,18,25H,2-3,11,13,16-17H2,1H3
• InChIKey: TXSMSETVEDZYQO-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)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[7-chloro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.81117
• LogD (pH = 7.4): 5.8120008
• Log P: 5.8120112
• 摩尔折射率: 138.9078 cm^3
• 极化性: 56.416195 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.56
• LOG S: -6.27
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7