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

• ChemBase编号: 687004
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)N1CCN(CCC1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C20H28N2O4/c1-21-7-4-8-22(10-9-21)19(23)16-11-17(20(24)25-2)13-18(12-16)26-14-15-5-3-6-15/h11-13,15H,3-10,14H2,1-2H3
• InChIKey: RBGARLDCVXACPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.026454983
• LogD (pH = 7.4): 1.7435446
• Log P: 2.2492692
• 摩尔折射率: 100.8768 cm^3
• 极化性: 38.593502 Å^3
• 极化表面积: 59.08 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: 2.98
• LOG S: -4.37
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6