N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 759585
• 分子式: C30H23ClN2O4S
• 平均质量: 543.03262
• 单一同位素质量: 542.10670591
• SMILES: c1(nc2c(cc1CN(C(=O)c1sccc1)Cc1cc3c(OCO3)cc1)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(Cl)ccc2cc1CN(C(=O)c1cccs1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H23ClN2O4S/c1-35-25-6-3-2-5-23(25)29-21(14-20-9-10-22(31)15-24(20)32-29)17-33(30(34)28-7-4-12-38-28)16-19-8-11-26-27(13-19)37-18-36-26/h2-15H,16-18H2,1H3
• InChIKey: JHFHYTQWABZSDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.893281
• LogD (pH = 7.4): 6.8934016
• Log P: 6.893403
• 摩尔折射率: 146.7653 cm^3
• 极化性: 59.102043 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.19
• LOG S: -5.63
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6