3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 775705
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(C(N2CCCC2)CNC(=O)Nc2cc3c(OCCO3)cc2)c(F)cccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C21H24FN3O3/c22-17-6-2-1-5-16(17)18(25-9-3-4-10-25)14-23-21(26)24-15-7-8-19-20(13-15)28-12-11-27-19/h1-2,5-8,13,18H,3-4,9-12,14H2,(H2,23,24,26)
• InChIKey: VGRWLCMOCLUYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]urea

理论计算性质

JChem

• Acid pKa: 13.720578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86723024
• LogD (pH = 7.4): 2.5457296
• Log P: 2.9656034
• 摩尔折射率: 105.5111 cm^3
• 极化性: 39.925022 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.76
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5