methyl 3-(cyclobutylmethoxy)-5-{methyl[1-(pyrimidin-4-yl)ethyl]carbamoyl}benzoate

• ChemBase编号: 532885
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(N(C(c1ncncc1)C)C)c1cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C21H25N3O4/c1-14(19-7-8-22-13-23-19)24(2)20(25)16-9-17(21(26)27-3)11-18(10-16)28-12-15-5-4-6-15/h7-11,13-15H,4-6,12H2,1-3H3
• InChIKey: NXNJZANQPFNCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{methyl[1-(pyrimidin-4-yl)ethyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{methyl[1-(pyrimidin-4-yl)ethyl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-({methyl[1-(4-pyrimidinyl)ethyl]amino}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7933664
• LogD (pH = 7.4): 2.7933886
• Log P: 2.7933888
• 摩尔折射率: 105.2099 cm^3
• 极化性: 40.084682 Å^3
• 极化表面积: 81.62 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: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.93
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 8