3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 642690
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N(Cc1ccncc1)CC1OCCC1)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H23N3O4/c24-20(22-16-3-4-18-19(12-16)27-11-10-26-18)23(14-17-2-1-9-25-17)13-15-5-7-21-8-6-15/h3-8,12,17H,1-2,9-11,13-14H2,(H,22,24)
• InChIKey: GTMRYQQDHQOZRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)urea
• 别名: N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.513321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6536944
• LogD (pH = 7.4): 1.7616653
• Log P: 1.763285
• 摩尔折射率: 101.0589 cm^3
• 极化性: 38.53648 Å^3
• 极化表面积: 72.92 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.78
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5