1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea

• ChemBase编号: 425619
• 分子式: C17H20ClN5O3
• 平均质量: 377.8254
• 单一同位素质量: 377.12546721
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc2c(OCC(=O)N2)c(c1)Cl)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2Cl)NC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H20ClN5O3/c1-9-12(10(2)22-21-9)4-5-23(3)17(25)19-11-6-13(18)16-14(7-11)20-15(24)8-26-16/h6-7H,4-5,8H2,1-3H3,(H,19,25)(H,20,24)(H,21,22)
• InChIKey: ICZMGRWWDRWDGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• IUPAC传统名: 1-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• 别名: N'-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.356638
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.355032
• LogD (pH = 7.4): 1.3583369
• Log P: 1.3584254
• 摩尔折射率: 101.7592 cm^3
• 极化性: 36.774227 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 2.33
• LOG S: -3.94
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4