methyl 3-[(furan-2-ylmethyl)(3-methylbutan-2-yl)carbamoyl]propanoate

• ChemBase编号: 857824
• 分子式: C15H23NO4
• 平均质量: 281.34742
• 单一同位素质量: 281.16270822
• SMILES: N(C(=O)CCC(=O)OC)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: COC(=O)CCC(=O)N(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C15H23NO4/c1-11(2)12(3)16(10-13-6-5-9-20-13)14(17)7-8-15(18)19-4/h5-6,9,11-12H,7-8,10H2,1-4H3
• InChIKey: GFMSAFMHZXPFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(furan-2-ylmethyl)(3-methylbutan-2-yl)carbamoyl]propanoate
• IUPAC传统名: methyl 3-[(furan-2-ylmethyl)(3-methylbutan-2-yl)carbamoyl]propanoate
• 别名: methyl 4-[(1,2-dimethylpropyl)(2-furylmethyl)amino]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8334184
• LogD (pH = 7.4): 1.8334186
• Log P: 1.8334186
• 摩尔折射率: 75.0882 cm^3
• 极化性: 29.449345 Å^3
• 极化表面积: 59.75 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.43
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 8