4-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 858382
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CC(C(=O)N)OCC1)c1cc(ccc1)C
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C25H27N3O2/c1-16-4-2-7-19(10-16)24-21(14-28-8-9-30-23(15-28)25(26)29)12-20-11-17-5-3-6-18(17)13-22(20)27-24/h2,4,7,10-13,23H,3,5-6,8-9,14-15H2,1H3,(H2,26,29)
• InChIKey: HIXAQNIXEDTTBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}morpholine-2-carboxamide
• IUPAC传统名: 4-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}morpholine-2-carboxamide
• 别名: 4-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.762814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.390059
• LogD (pH = 7.4): 3.987026
• Log P: 4.2909765
• 摩尔折射率: 117.9352 cm^3
• 极化性: 48.111343 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.9
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4