3-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)-1-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 752821
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S1(=O)(=O)CC(NC(=O)Nc2c(c3c(c(c2C)C)OCC(=O)N3)C)(CC1)C
• Canonical SMILES: O=C1COc2c(N1)c(C)c(c(c2C)C)NC(=O)NC1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C17H23N3O5S/c1-9-10(2)15-14(18-12(21)7-25-15)11(3)13(9)19-16(22)20-17(4)5-6-26(23,24)8-17/h5-8H2,1-4H3,(H,18,21)(H2,19,20,22)
• InChIKey: HNIUJAUYEUSRAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-1-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)-1-(5,7,8-trimethyl-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)urea
• 别名: N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)-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: 11.759332
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.48337904
• LogD (pH = 7.4): 0.48336124
• Log P: 0.4833793
• 摩尔折射率: 99.5743 cm^3
• 极化性: 37.393547 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.46
• LOG S: -2.37
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 2