N-(3-{[(dimethyl-1,2-oxazol-4-yl)methyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide

• ChemBase编号: 840294
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(c(onc1C)C)CNC(=O)c1c(c(NC(=O)c2occc2)ccc1)C
• Canonical SMILES: O=C(c1ccco1)Nc1cccc(c1C)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C19H19N3O4/c1-11-14(18(23)20-10-15-12(2)22-26-13(15)3)6-4-7-16(11)21-19(24)17-8-5-9-25-17/h4-9H,10H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: SUPVBPWDVWJBOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.004571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1330209
• LogD (pH = 7.4): 2.132962
• Log P: 2.133065
• 摩尔折射率: 98.7945 cm^3
• 极化性: 35.405712 Å^3
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.08
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 5