N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 839911
• 分子式: C32H35N5O3
• 平均质量: 537.652
• 单一同位素质量: 537.27399001
• SMILES: c1(c(CN(C(=O)c2ccc(n3nccc3)cc2)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C32H35N5O3/c38-32(23-7-9-28(10-8-23)37-12-3-11-33-37)36(22-29-6-2-15-40-29)21-27-19-26-18-24-4-1-5-25(24)20-30(26)34-31(27)35-13-16-39-17-14-35/h3,7-12,18-20,29H,1-2,4-6,13-17,21-22H2
• InChIKey: GRYZGOUCWNYSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(pyrazol-1-yl)benzamide
• 别名: N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-4-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.6281953
• LogD (pH = 7.4): 5.1365323
• Log P: 5.14946
• 摩尔折射率: 156.7779 cm^3
• 极化性: 60.56189 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: 5.72
• LOG S: -6.84
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7