N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 381193
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1sccc1C)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C26H31N3O4S/c1-18-7-13-34-24(18)26(30)29(17-22-4-3-10-33-22)16-20-14-19-5-6-21(31-2)15-23(19)27-25(20)28-8-11-32-12-9-28/h5-7,13-15,22H,3-4,8-12,16-17H2,1-2H3
• InChIKey: RPAXTYXAPHSVNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-methyl-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8455272
• LogD (pH = 7.4): 4.3133993
• Log P: 4.3245873
• 摩尔折射率: 133.9293 cm^3
• 极化性: 51.785107 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.75
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6