N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 759277
• 分子式: C28H28N4O5S
• 平均质量: 532.61072
• 单一同位素质量: 532.17804102
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)c1scnc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cncs1)Cc1ccc3c(c1)OCO3)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C28H28N4O5S/c1-34-21-7-8-23(35-2)26-20(21)12-19(27(30-26)31-9-3-4-10-31)15-32(28(33)25-13-29-16-38-25)14-18-5-6-22-24(11-18)37-17-36-22/h5-8,11-13,16H,3-4,9-10,14-15,17H2,1-2H3
• InChIKey: RTBSGUOIBYPNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.061424
• LogD (pH = 7.4): 4.0849524
• Log P: 4.0852613
• 摩尔折射率: 144.0452 cm^3
• 极化性: 55.726055 Å^3
• 极化表面积: 86.25 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: 7
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.68
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 6