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

• ChemBase编号: 473901
• 分子式: C20H27NO5
• 平均质量: 361.43208
• 单一同位素质量: 361.18892297
• SMILES: C(=O)(N[C@@H]1[C@@H](O)CCCC1)c1cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C20H27NO5/c1-25-20(24)15-9-14(10-16(11-15)26-12-13-5-4-6-13)19(23)21-17-7-2-3-8-18(17)22/h9-11,13,17-18,22H,2-8,12H2,1H3,(H,21,23)/t17-,18-/m0/s1
• InChIKey: YEIKIZDYWVOPSZ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{[(1S,2S)-2-hydroxycyclohexyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{[(1S,2S)-2-hydroxycyclohexyl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-({[(1S*,2S*)-2-hydroxycyclohexyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.853347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8428805
• LogD (pH = 7.4): 2.8428805
• Log P: 2.8428807
• 摩尔折射率: 97.4403 cm^3
• 极化性: 37.70856 Å^3
• 极化表面积: 84.86 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: 2
• Log P: 2.67
• LOG S: -4.11
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7