3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]urea

• ChemBase编号: 477344
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: C(=O)(Nc1cc2c(OCCO2)cc1)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)Nc1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C19H22N2O6/c1-24-15-3-2-4-16(10-15)27-12-14(22)11-20-19(23)21-13-5-6-17-18(9-13)26-8-7-25-17/h2-6,9-10,14,22H,7-8,11-12H2,1H3,(H2,20,21,23)
• InChIKey: GLJWFFBBNZKHME-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-hydroxy-3-(3-methoxyphenoxy)propyl]urea
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-hydroxy-3-(3-methoxyphenoxy)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.555484
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4702626
• LogD (pH = 7.4): 1.4702623
• Log P: 1.4702626
• 摩尔折射率: 98.4297 cm^3
• 极化性: 37.80193 Å^3
• 极化表面积: 98.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.77
• 极化表面积: 98.28 Å^2
• 可自由旋转的化学键: 7