N-(furan-2-ylmethyl)-2-methyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}propanamide

• ChemBase编号: 488067
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c(CN(C(=O)C(C)C)Cc2occc2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccco1)C(C)C
• InChI: InChI=1S/C26H31N3O3/c1-18(2)26(30)29(17-23-7-4-10-32-23)16-22-14-21-13-19-5-3-6-20(19)15-24(21)27-25(22)28-8-11-31-12-9-28/h4,7,10,13-15,18H,3,5-6,8-9,11-12,16-17H2,1-2H3
• InChIKey: XANUEOMEPNYBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-methyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-methyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}propanamide
• 别名: N-(2-furylmethyl)-2-methyl-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2979183
• LogD (pH = 7.4): 4.8061934
• Log P: 4.81912
• 摩尔折射率: 125.6959 cm^3
• 极化性: 48.75285 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.03
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5