methyl 3-(cyclobutylmethoxy)-5-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}benzoate

• ChemBase编号: 540087
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: n1c(noc1C)CN(C(=O)c1cc(C(=O)OC)cc(c1)OCC1CCC1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C19H23N3O5/c1-12-20-17(21-27-12)10-22(2)18(23)14-7-15(19(24)25-3)9-16(8-14)26-11-13-5-4-6-13/h7-9,13H,4-6,10-11H2,1-3H3
• InChIKey: XDVWWPXQVUZXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4797933
• LogD (pH = 7.4): 2.4797933
• Log P: 2.4797933
• 摩尔折射率: 99.1414 cm^3
• 极化性: 36.977924 Å^3
• 极化表面积: 94.76 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: 7
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.96
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 8