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

• ChemBase编号: 557611
• 分子式: C24H22N2O4S
• 平均质量: 434.50748
• 单一同位素质量: 434.13002819
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)c2oc(cc2)COC)nc2c(s1)cccc2
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1Oc2c(C1)cc(cc2c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C24H22N2O4S/c1-14-9-15-11-17(12-25-23(27)20-8-7-16(29-20)13-28-2)30-22(15)18(10-14)24-26-19-5-3-4-6-21(19)31-24/h3-10,17H,11-13H2,1-2H3,(H,25,27)
• InChIKey: FATYYBGGZYQDTR-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}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.841713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3256316
• LogD (pH = 7.4): 4.3257084
• Log P: 4.3257093
• 摩尔折射率: 128.6141 cm^3
• 极化性: 46.803444 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.5
• LOG S: -6.51
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5