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

• ChemBase编号: 559879
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C(=O)(Nc1cc2c(OCCO2)cc1)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C20H24N4O4/c25-20(23-16-3-4-18-19(12-16)28-11-10-27-18)22-14-17(15-2-1-5-21-13-15)24-6-8-26-9-7-24/h1-5,12-13,17H,6-11,14H2,(H2,22,23,25)
• InChIKey: DGPVVHCHLOBHOO-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-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.720582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.63015777
• LogD (pH = 7.4): 0.97418743
• Log P: 0.98093104
• 摩尔折射率: 104.6713 cm^3
• 极化性: 40.065437 Å^3
• 极化表面积: 84.95 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: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.27
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 5