1-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

• ChemBase编号: 411182
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: C(=O)(Nc1cc2c(cc1C)OCCO2)N(Cc1ccc(F)cc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1cc2OCCOc2cc1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O4/c1-14-11-18-19(27-10-9-26-18)12-17(14)22-20(25)23(7-2-8-24)13-15-3-5-16(21)6-4-15/h3-6,11-12,24H,2,7-10,13H2,1H3,(H,22,25)
• InChIKey: DJEVYMHMFACKHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• 别名: N-(4-fluorobenzyl)-N-(3-hydroxypropyl)-N'-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.676075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5883496
• LogD (pH = 7.4): 2.5883493
• Log P: 2.5883496
• 摩尔折射率: 101.3764 cm^3
• 极化性: 37.85749 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.43
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6