methyl 2-(morpholine-4-sulfonyl)-6-(naphthalen-1-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 541309
• 分子式: C24H26N2O5S2
• 平均质量: 486.60364
• 单一同位素质量: 486.12831394
• SMILES: c1(S(=O)(=O)N2CCOCC2)c(c2c(s1)CN(Cc1c3c(ccc1)cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H26N2O5S2/c1-30-23(27)22-20-9-10-25(15-18-7-4-6-17-5-2-3-8-19(17)18)16-21(20)32-24(22)33(28,29)26-11-13-31-14-12-26/h2-8H,9-16H2,1H3
• InChIKey: FEKPTQUABBFIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(morpholine-4-sulfonyl)-6-(naphthalen-1-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(morpholine-4-sulfonyl)-6-(naphthalen-1-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(4-morpholinylsulfonyl)-6-(1-naphthylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4742217
• LogD (pH = 7.4): 3.5247514
• Log P: 3.5857177
• 摩尔折射率: 128.074 cm^3
• 极化性: 51.23119 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.66
• LOG S: -2.47
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4