3-[3-(dimethylamino)propyl]-1-[4-(3-methoxyphenoxy)phenyl]-3-methylurea

• ChemBase编号: 834654
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(Nc1ccc(Oc2cc(OC)ccc2)cc1)N(CCCN(C)C)C
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cc1)NC(=O)N(CCCN(C)C)C
• InChI: InChI=1S/C20H27N3O3/c1-22(2)13-6-14-23(3)20(24)21-16-9-11-17(12-10-16)26-19-8-5-7-18(15-19)25-4/h5,7-12,15H,6,13-14H2,1-4H3,(H,21,24)
• InChIKey: UUSWJPSAVOPJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-1-[4-(3-methoxyphenoxy)phenyl]-3-methylurea
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-1-[4-(3-methoxyphenoxy)phenyl]-3-methylurea
• 别名: N-[3-(dimethylamino)propyl]-N'-[4-(3-methoxyphenoxy)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.916574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5777312
• LogD (pH = 7.4): 0.85372597
• Log P: 2.745983
• 摩尔折射率: 104.9796 cm^3
• 极化性: 39.919952 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8