methyl 3-(cyclobutylmethoxy)-5-(2-methyl-1,4-oxazepane-4-carbonyl)benzoate

• ChemBase编号: 851643
• 分子式: C20H27NO5
• 平均质量: 361.43208
• 单一同位素质量: 361.18892297
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)CC(OCCC1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCCOC(C1)C
• InChI: InChI=1S/C20H27NO5/c1-14-12-21(7-4-8-25-14)19(22)16-9-17(20(23)24-2)11-18(10-16)26-13-15-5-3-6-15/h9-11,14-15H,3-8,12-13H2,1-2H3
• InChIKey: UYPKRBRNOGMZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-(2-methyl-1,4-oxazepane-4-carbonyl)benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-(2-methyl-1,4-oxazepane-4-carbonyl)benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-[(2-methyl-1,4-oxazepan-4-yl)carbonyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.600224
• LogD (pH = 7.4): 2.6002243
• Log P: 2.6002243
• 摩尔折射率: 98.32 cm^3
• 极化性: 37.77894 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.41
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6