1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]urea

• ChemBase编号: 698637
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(oc(cc1)C)C(CNC(=O)Nc1cc2c(OCCO2)cc1)N(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C18H23N3O4/c1-12-4-6-15(25-12)14(21(2)3)11-19-18(22)20-13-5-7-16-17(10-13)24-9-8-23-16/h4-7,10,14H,8-9,11H2,1-3H3,(H2,19,20,22)
• InChIKey: BZFWVFWUJDVOPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.720106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3825209
• LogD (pH = 7.4): 1.2818542
• Log P: 1.676912
• 摩尔折射率: 95.2943 cm^3
• 极化性: 35.949547 Å^3
• 极化表面积: 75.97 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: 2
• Log P: 2.58
• LOG S: -3.92
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 5