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

• ChemBase编号: 656961
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N1CCCOCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCOCCC1
• InChI: InChI=1S/C19H25NO5/c1-23-19(22)16-10-15(18(21)20-6-3-8-24-9-7-20)11-17(12-16)25-13-14-4-2-5-14/h10-12,14H,2-9,13H2,1H3
• InChIKey: SWCYAEKENBQIHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.183649
• LogD (pH = 7.4): 2.183649
• Log P: 2.183649
• 摩尔折射率: 93.9012 cm^3
• 极化性: 35.94473 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: 2.53
• LOG S: -3.89
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6