methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[2-(dimethyl-1,2-oxazol-4-yl)acetamido]methyl}benzoate

• ChemBase编号: 472449
• 分子式: C26H26ClN3O5
• 平均质量: 495.95474
• 单一同位素质量: 495.15609863
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)Cc2c(onc2C)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)Cc1c(C)noc1C)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C26H26ClN3O5/c1-15-22(16(2)35-30-15)13-23(31)28-14-17-10-18(24(32)34-3)12-21(11-17)29-25(33)26(8-9-26)19-4-6-20(27)7-5-19/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,28,31)(H,29,33)
• InChIKey: ISJAHZKSUSCXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[2-(dimethyl-1,2-oxazol-4-yl)acetamido]methyl}benzoate
• IUPAC传统名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-{[2-(dimethyl-1,2-oxazol-4-yl)acetamido]methyl}benzoate
• 别名: methyl 3-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-5-({[(3,5-dimethyl-4-isoxazolyl)acetyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.192911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7624767
• LogD (pH = 7.4): 3.7625227
• Log P: 3.7625241
• 摩尔折射率: 133.5686 cm^3
• 极化性: 49.93018 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.72
• LOG S: -7.62
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 8