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

• ChemBase编号: 831349
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(c(NC(=O)NCCC2Oc3c(OC2)cccc3)ccc1C)C
• Canonical SMILES: O=C(Nc1ccc(nc1C)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H21N3O3/c1-12-7-8-15(13(2)20-12)21-18(22)19-10-9-14-11-23-16-5-3-4-6-17(16)24-14/h3-8,14H,9-11H2,1-2H3,(H2,19,21,22)
• InChIKey: ANFOFYRTHFIEKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.682534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1134447
• LogD (pH = 7.4): 1.5700431
• Log P: 1.5807348
• 摩尔折射率: 91.1025 cm^3
• 极化性: 34.72923 Å^3
• 极化表面积: 72.48 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: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.13
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 4