3-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 826813
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(c2cc(NC(=O)N[C@H]3c4c(CC3)cccc4)ccc2OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc(cc2)NC(=O)N[C@@H]1CCc2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c1-2-23-17-11-14(8-10-18(17)26-12-19(23)24)21-20(25)22-16-9-7-13-5-3-4-6-15(13)16/h3-6,8,10-11,16H,2,7,9,12H2,1H3,(H2,21,22,25)/t16-/m1/s1
• InChIKey: WWTHNJRVYCEBRI-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N'-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.8049755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3720262
• LogD (pH = 7.4): 2.372026
• Log P: 2.3720262
• 摩尔折射率: 99.3194 cm^3
• 极化性: 37.399986 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.31
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3