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

• ChemBase编号: 782675
• 分子式: C28H33N3O3S
• 平均质量: 491.64492
• 单一同位素质量: 491.22426293
• SMILES: c1(c(CN(C(=O)c2sc(cc2)C)CC2OCCC2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C28H33N3O3S/c1-19-7-8-26(35-19)28(32)31(18-24-6-3-11-34-24)17-23-15-22-14-20-4-2-5-21(20)16-25(22)29-27(23)30-9-12-33-13-10-30/h7-8,14-16,24H,2-6,9-13,17-18H2,1H3
• InChIKey: RQEBXRDFVRAHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: 5-methyl-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.101178
• LogD (pH = 7.4): 5.609457
• Log P: 5.6223836
• 摩尔折射率: 140.3624 cm^3
• 极化性: 53.904533 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.47
• LOG S: -6.3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6