N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 540058
• 分子式: C25H28N2O3S
• 平均质量: 436.56642
• 单一同位素质量: 436.18206377
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)C2CC(OCC2)(C)C)nc2c(s1)cccc2
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1nc2c(s1)cccc2)CNC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C25H28N2O3S/c1-15-10-17-12-18(14-26-23(28)16-8-9-29-25(2,3)13-16)30-22(17)19(11-15)24-27-20-6-4-5-7-21(20)31-24/h4-7,10-11,16,18H,8-9,12-14H2,1-3H3,(H,26,28)
• InChIKey: PGPOYSKOQIMXRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.49456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7335896
• LogD (pH = 7.4): 4.733667
• Log P: 4.733668
• 摩尔折射率: 131.9158 cm^3
• 极化性: 49.045284 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -6.5
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4