methyl 3-({[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate

• ChemBase编号: 645622
• 分子式: C22H22N2O4S
• 平均质量: 410.48608
• 单一同位素质量: 410.13002819
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)CCC(=O)OC)nc2c(s1)cccc2
• Canonical SMILES: COC(=O)CCC(=O)NCC1Oc2c(C1)cc(cc2c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C22H22N2O4S/c1-13-9-14-11-15(12-23-19(25)7-8-20(26)27-2)28-21(14)16(10-13)22-24-17-5-3-4-6-18(17)29-22/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,23,25)
• InChIKey: UKWYJUZPTJQJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• IUPAC传统名: methyl 3-({[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• 别名: methyl 4-({[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}amino)-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 15.354023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5861895
• LogD (pH = 7.4): 3.5862663
• Log P: 3.5862672
• 摩尔折射率: 119.7705 cm^3
• 极化性: 44.316154 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.38
• LOG S: -6.04
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6