N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 442640
• 分子式: C32H28FN5O4
• 平均质量: 565.5942232
• 单一同位素质量: 565.21253262
• SMILES: c1(c(CN(C(=O)c2ccc(n3nccc3)cc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(cc2)F)N1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)n1cccn1)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C32H28FN5O4/c33-26-6-3-24-17-25(31(35-28(24)18-26)36-12-14-40-15-13-36)20-37(19-22-2-9-29-30(16-22)42-21-41-29)32(39)23-4-7-27(8-5-23)38-11-1-10-34-38/h1-11,16-18H,12-15,19-21H2
• InChIKey: ZNRATLBBRBCPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(morpholin-4-yl)quinolin-3-yl]methyl}-4-(pyrazol-1-yl)benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(4-morpholinyl)-3-quinolinyl]methyl}-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.1178403
• LogD (pH = 7.4): 5.2122426
• Log P: 5.213594
• 摩尔折射率: 156.2379 cm^3
• 极化性: 60.293064 Å^3
• 极化表面积: 81.95 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: 7
• 质子供体: 0
• Log P: 4.89
• LOG S: -6.17
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 7