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

• ChemBase编号: 486702
• 分子式: C22H21N3O4S
• 平均质量: 423.48484
• 单一同位素质量: 423.12527717
• SMILES: c1(c(nns1)C)C(=O)NCC1Oc2c(c3c(C(=O)OC)cccc3)cc(cc2C1)C
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)c1snnc1C
• InChI: InChI=1S/C22H21N3O4S/c1-12-8-14-10-15(11-23-21(26)20-13(2)24-25-30-20)29-19(14)18(9-12)16-6-4-5-7-17(16)22(27)28-3/h4-9,15H,10-11H2,1-3H3,(H,23,26)
• InChIKey: RVWZPVKTAWKPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-methyl-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 2-(5-methyl-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 2-[5-methyl-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): 3.807934
• LogD (pH = 7.4): 3.8076198
• Log P: 3.8079383
• 摩尔折射率: 114.4414 cm^3
• 极化性: 44.079067 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: 3.87
• LOG S: -6.04
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 5