1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

• ChemBase编号: 558837
• 分子式: C18H20FN5O3
• 平均质量: 373.3815032
• 单一同位素质量: 373.15501775
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1cc2c(OCC(=O)N2)c(c1)F)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2F)NC(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C18H20FN5O3/c1-24(8-15-11-4-2-3-5-13(11)22-23-15)18(26)20-10-6-12(19)17-14(7-10)21-16(25)9-27-17/h6-7H,2-5,8-9H2,1H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: BYCZEOOJSVLMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• IUPAC传统名: 1-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• 别名: N'-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.255752
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5751972
• LogD (pH = 7.4): 1.5752507
• Log P: 1.5753098
• 摩尔折射率: 99.6661 cm^3
• 极化性: 35.6912 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.08
• LOG S: -3.7
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3