methyl 3-(cyclobutylmethoxy)-5-{[(2S)-1-hydroxypropan-2-yl]carbamoyl}benzoate

• ChemBase编号: 861892
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)OC)C
• InChI: InChI=1S/C17H23NO5/c1-11(9-19)18-16(20)13-6-14(17(21)22-2)8-15(7-13)23-10-12-4-3-5-12/h6-8,11-12,19H,3-5,9-10H2,1-2H3,(H,18,20)/t11-/m0/s1
• InChIKey: CNFHBJBVHAZPRY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{[(2S)-1-hydroxypropan-2-yl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{[(2S)-1-hydroxypropan-2-yl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-({[(1S)-2-hydroxy-1-methylethyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.92098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8449867
• LogD (pH = 7.4): 1.8449867
• Log P: 1.8449868
• 摩尔折射率: 85.7757 cm^3
• 极化性: 32.92579 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.29
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8