3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 387894
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: c12c(c(c(c(c1C)NC(=O)NCc1c(nns1)C(C)C)C)C)OCC(=O)N2
• Canonical SMILES: O=C(Nc1c(C)c(C)c2c(c1C)NC(=O)CO2)NCc1snnc1C(C)C
• InChI: InChI=1S/C18H23N5O3S/c1-8(2)14-12(27-23-22-14)6-19-18(25)21-15-9(3)10(4)17-16(11(15)5)20-13(24)7-26-17/h8H,6-7H2,1-5H3,(H,20,24)(H2,19,21,25)
• InChIKey: QFCHNVPCTXLCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-(5,7,8-trimethyl-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)urea
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)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: 11.759396
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2432606
• LogD (pH = 7.4): 3.2432435
• Log P: 3.2432616
• 摩尔折射率: 106.8727 cm^3
• 极化性: 38.5252 Å^3
• 极化表面积: 105.24 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: 5
• 质子供体: 3
• Log P: 2.72
• LOG S: -4.36
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4