methyl 3-(2-chlorobenzamido)-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate

• ChemBase编号: 589473
• 分子式: C24H22ClN3O5
• 平均质量: 467.90158
• 单一同位素质量: 467.1247985
• SMILES: c1(noc2c1CCCC2)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2c(Cl)cccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2noc3c2CCCC3)cc(c1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H22ClN3O5/c1-32-24(31)15-10-14(11-16(12-15)27-22(29)17-6-2-4-8-19(17)25)13-26-23(30)21-18-7-3-5-9-20(18)33-28-21/h2,4,6,8,10-12H,3,5,7,9,13H2,1H3,(H,26,30)(H,27,29)
• InChIKey: LHZXKPTYYSGDIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzamido)-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzamido)-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate
• 别名: methyl 3-[(2-chlorobenzoyl)amino]-5-{[(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 11.909249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.438185
• LogD (pH = 7.4): 4.438173
• Log P: 4.438185
• 摩尔折射率: 125.593 cm^3
• 极化性: 46.070324 Å^3
• 极化表面积: 110.53 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: 6
• 质子供体: 2
• Log P: 3.59
• LOG S: -7.14
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6