N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 725251
• 分子式: C30H29N3O4S
• 平均质量: 527.63396
• 单一同位素质量: 527.18787742
• SMILES: n1c(c(CN(C(=O)c2cc3c(OCO3)cc2)CCCN2C(=O)CCC2)cc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1cccs1)CN(C(=O)c1ccc2c(c1)OCO2)CCCN1CCCC1=O
• InChI: InChI=1S/C30H29N3O4S/c1-20-7-9-24-22(15-20)16-23(29(31-24)27-5-3-14-38-27)18-33(13-4-12-32-11-2-6-28(32)34)30(35)21-8-10-25-26(17-21)37-19-36-25/h3,5,7-10,14-17H,2,4,6,11-13,18-19H2,1H3
• InChIKey: PPYFULJZOSSSAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[6-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.632174
• LogD (pH = 7.4): 4.632739
• Log P: 4.632746
• 摩尔折射率: 145.9769 cm^3
• 极化性: 58.416252 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 4.86
• LOG S: -5.29
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8