3-ethyl-3-[(5-methylfuran-2-yl)methyl]-1-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 762789
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c12c(c(c(c(c1C)NC(=O)N(Cc1oc(cc1)C)CC)C)C)OCC(=O)N2
• Canonical SMILES: CCN(C(=O)Nc1c(C)c(C)c2c(c1C)NC(=O)CO2)Cc1ccc(o1)C
• InChI: InChI=1S/C20H25N3O4/c1-6-23(9-15-8-7-11(2)27-15)20(25)22-17-12(3)13(4)19-18(14(17)5)21-16(24)10-26-19/h7-8H,6,9-10H2,1-5H3,(H,21,24)(H,22,25)
• InChIKey: VMFIZLXPZALKHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(5-methylfuran-2-yl)methyl]-1-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-ethyl-3-[(5-methylfuran-2-yl)methyl]-1-(5,7,8-trimethyl-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)urea
• 别名: N-ethyl-N-[(5-methyl-2-furyl)methyl]-N'-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 11.758611
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.987484
• LogD (pH = 7.4): 2.987466
• Log P: 2.9874842
• 摩尔折射率: 106.1836 cm^3
• 极化性: 38.40697 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.48
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4