1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(2-methyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase编号: 708458
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NCC1(c2cc(F)ccc2)CCOCC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c(n2)C)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C21H23FN4O2/c1-14-24-18-6-5-17(12-19(18)25-14)26-20(27)23-13-21(7-9-28-10-8-21)15-3-2-4-16(22)11-15/h2-6,11-12H,7-10,13H2,1H3,(H,24,25)(H2,23,26,27)
• InChIKey: HFDFNJNLDVGPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(2-methyl-1H-1,3-benzodiazol-6-yl)urea
• IUPAC传统名: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(2-methyl-3H-1,3-benzodiazol-5-yl)urea
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-N'-(2-methyl-1H-benzimidazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.375342
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7833943
• LogD (pH = 7.4): 2.5513813
• Log P: 2.5867033
• 摩尔折射率: 105.8486 cm^3
• 极化性: 40.836185 Å^3
• 极化表面积: 79.04 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: 3
• Log P: 2.69
• LOG S: -4.29
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4