1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 786976
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Nc1c2NC(=O)CCc2cc(c1)F)C
• Canonical SMILES: O=C1CCc2c(N1)c(cc(c2)F)NC(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C19H21FN4O3/c1-24(10-15-13-4-2-3-5-16(13)27-23-15)19(26)21-14-9-12(20)8-11-6-7-17(25)22-18(11)14/h8-9H,2-7,10H2,1H3,(H,21,26)(H,22,25)
• InChIKey: SINRGVGTZBWOIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.858433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3976748
• LogD (pH = 7.4): 2.3976617
• Log P: 2.397676
• 摩尔折射率: 100.7815 cm^3
• 极化性: 36.009285 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.03
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3