1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 515263
• 分子式: C17H18ClN5O3
• 平均质量: 375.80952
• 单一同位素质量: 375.10981714
• SMILES: c1(C(C2CC2)NC(=O)Nc2cc3c(OCC(=O)N3)c(c2)Cl)n(ccn1)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)Nc1cc(Cl)c2c(c1)NC(=O)CO2
• InChI: InChI=1S/C17H18ClN5O3/c1-23-5-4-19-16(23)14(9-2-3-9)22-17(25)20-10-6-11(18)15-12(7-10)21-13(24)8-26-15/h4-7,9,14H,2-3,8H2,1H3,(H,21,24)(H2,20,22,25)
• InChIKey: GNVFNDOFALGPAV-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-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 1-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-[cyclopropyl(1-methylimidazol-2-yl)methyl]urea
• 别名: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.357282
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8758623
• LogD (pH = 7.4): 1.3669996
• Log P: 1.3818787
• 摩尔折射率: 97.5447 cm^3
• 极化性: 36.14321 Å^3
• 极化表面积: 97.28 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: 1.59
• LOG S: -3.3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4