methyl 3-({[3-(dimethyl-1,2-oxazol-4-yl)propyl]carbamoyl}amino)-4-methylbenzoate

• ChemBase编号: 415735
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1oc(c(c1C)CCCNC(=O)Nc1cc(C(=O)OC)ccc1C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NCCCc1c(C)noc1C)C
• InChI: InChI=1S/C18H23N3O4/c1-11-7-8-14(17(22)24-4)10-16(11)20-18(23)19-9-5-6-15-12(2)21-25-13(15)3/h7-8,10H,5-6,9H2,1-4H3,(H2,19,20,23)
• InChIKey: HUVBXMLPBJUHAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[3-(dimethyl-1,2-oxazol-4-yl)propyl]carbamoyl}amino)-4-methylbenzoate
• IUPAC传统名: methyl 3-({[3-(dimethyl-1,2-oxazol-4-yl)propyl]carbamoyl}amino)-4-methylbenzoate
• 别名: methyl 3-[({[3-(3,5-dimethylisoxazol-4-yl)propyl]amino}carbonyl)amino]-4-methylbenzoate

理论计算性质

JChem

• Acid pKa: 13.326526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7711108
• LogD (pH = 7.4): 2.7711637
• Log P: 2.771165
• 摩尔折射率: 96.7127 cm^3
• 极化性: 35.356953 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.54
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7