N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 734452
• 分子式: C26H28N2O3S
• 平均质量: 448.57712
• 单一同位素质量: 448.18206377
• SMILES: N(C(=O)C1OCCC1)(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(OC)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)C1CCCO1)C1CC1
• InChI: InChI=1S/C26H28N2O3S/c1-30-21-6-3-5-18(14-21)25-19(13-17-8-11-22(32-2)15-23(17)27-25)16-28(20-9-10-20)26(29)24-7-4-12-31-24/h3,5-6,8,11,13-15,20,24H,4,7,9-10,12,16H2,1-2H3
• InChIKey: RBBLZHQMGWTAKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• 别名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.876657
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7104216
• LogD (pH = 7.4): 4.71199
• Log P: 4.71201
• 摩尔折射率: 127.7304 cm^3
• 极化性: 52.35079 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.31
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5