1-(3,4-dimethoxyphenyl)-3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]urea

• ChemBase编号: 388558
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCOCC2)COC1)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C17H25N3O5/c1-22-15-4-3-12(9-16(15)23-2)18-17(21)19-13-10-25-11-14(13)20-5-7-24-8-6-20/h3-4,9,13-14H,5-8,10-11H2,1-2H3,(H2,18,19,21)/t13-,14-/m0/s1
• InChIKey: OXWWHZAKHHCFFO-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-3-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]urea
• 别名: N-(3,4-dimethoxyphenyl)-N'-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.69751
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.085486315
• LogD (pH = 7.4): 0.47868478
• Log P: 0.48692194
• 摩尔折射率: 92.9293 cm^3
• 极化性: 35.78565 Å^3
• 极化表面积: 81.29 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: 1.02
• LOG S: -2.63
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 5