N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 765431
• 分子式: C30H32N4O5S
• 平均质量: 560.66388
• 单一同位素质量: 560.20934114
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)CN(C(=O)Cc1nc(sc1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)Cc1csc(n1)C)Cc1ccc3c(c1)OCO3)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C30H32N4O5S/c1-19-31-22(17-40-19)14-28(35)34(15-20-6-7-25-27(12-20)39-18-38-25)16-21-13-23-24(36-2)8-9-26(37-3)29(23)32-30(21)33-10-4-5-11-33/h6-9,12-13,17H,4-5,10-11,14-16,18H2,1-3H3
• InChIKey: CGUPMHXTBOHVPR-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}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.416708
• LogD (pH = 7.4): 4.4415765
• Log P: 4.441902
• 摩尔折射率: 152.3812 cm^3
• 极化性: 59.51507 Å^3
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.2
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 7