3-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 743213
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NCCCN1Cc2c(C1)cccc2)F
• Canonical SMILES: O=C(Nc1cc(F)c2c(c1)NC(=O)CO2)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H21FN4O3/c21-16-8-15(9-17-19(16)28-12-18(26)24-17)23-20(27)22-6-3-7-25-10-13-4-1-2-5-14(13)11-25/h1-2,4-5,8-9H,3,6-7,10-12H2,(H,24,26)(H2,22,23,27)
• InChIKey: OZVCFPSBEZHFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)urea
• 别名: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-N'-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 11.25793
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6767651
• LogD (pH = 7.4): 1.0489413
• Log P: 1.5794615
• 摩尔折射率: 105.5296 cm^3
• 极化性: 38.629593 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.35
• LOG S: -4.01
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5