methyl 4-(5-chloro-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase编号: 453830
• 分子式: C21H18ClN3O4S
• 平均质量: 443.90332
• 单一同位素质量: 443.07065475
• SMILES: c1(c(nns1)C)C(=O)NCC1Oc2c(cc(cc2c2ccc(C(=O)OC)cc2)Cl)C1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)c1snnc1C
• InChI: InChI=1S/C21H18ClN3O4S/c1-11-19(30-25-24-11)20(26)23-10-16-8-14-7-15(22)9-17(18(14)29-16)12-3-5-13(6-4-12)21(27)28-2/h3-7,9,16H,8,10H2,1-2H3,(H,23,26)
• InChIKey: PEVSXDODQVIMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-chloro-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 4-(5-chloro-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 4-[5-chloro-2-({[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

理论计算性质

JChem

• Acid pKa: 10.482001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8985574
• LogD (pH = 7.4): 3.8982432
• Log P: 3.8985615
• 摩尔折射率: 114.205 cm^3
• 极化性: 44.211876 Å^3
• 极化表面积: 90.41 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: 6
• 质子供体: 1
• Log P: 4.19
• LOG S: -7.12
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 5