1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase编号: 345262
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: C(=O)(Nc1cc2c(C(=O)CC2)cc1)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2=O)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN2O3/c23-17-3-1-2-16(13-17)22(8-10-28-11-9-22)14-24-21(27)25-18-5-6-19-15(12-18)4-7-20(19)26/h1-3,5-6,12-13H,4,7-11,14H2,(H2,24,25,27)
• InChIKey: INTFEMUHVJEUDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC传统名: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(1-oxo-2,3-dihydroinden-5-yl)urea
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.964964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0406904
• LogD (pH = 7.4): 3.0406895
• Log P: 3.0406904
• 摩尔折射率: 106.1651 cm^3
• 极化性: 39.62675 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.65
• LOG S: -5.11
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4