N2,N2-dimethyl-N5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide

• ChemBase编号: 782527
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(sc2c(c1)CN(C(=O)Nc1cc3c(OC(C3)C)cc1)CC2)C(=O)N(C)C
• Canonical SMILES: CC1Cc2c(O1)ccc(c2)NC(=O)N1CCc2c(C1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C20H23N3O3S/c1-12-8-13-9-15(4-5-16(13)26-12)21-20(25)23-7-6-17-14(11-23)10-18(27-17)19(24)22(2)3/h4-5,9-10,12H,6-8,11H2,1-3H3,(H,21,25)
• InChIKey: SAOFCCDWAAXLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide
• IUPAC传统名: N2,N2-dimethyl-N5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide
• 别名: N~2~,N~2~-dimethyl-N~5~-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-6,7-dihydrothieno[3,2-c]pyridine-2,5(4H)-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.966204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7312298
• LogD (pH = 7.4): 2.7312298
• Log P: 2.7312298
• 摩尔折射率: 107.1611 cm^3
• 极化性: 39.50431 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2