3-[3-(aminomethyl)phenyl]-1-ethyl-1-[2-(3-ethylphenoxy)ethyl]urea

• ChemBase编号: 363362
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(Nc1cc(CN)ccc1)N(CCOc1cc(ccc1)CC)CC
• Canonical SMILES: CCc1cccc(c1)OCCN(C(=O)Nc1cccc(c1)CN)CC
• InChI: InChI=1S/C20H27N3O2/c1-3-16-7-6-10-19(14-16)25-12-11-23(4-2)20(24)22-18-9-5-8-17(13-18)15-21/h5-10,13-14H,3-4,11-12,15,21H2,1-2H3,(H,22,24)
• InChIKey: SINIABZSYZTTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(aminomethyl)phenyl]-1-ethyl-1-[2-(3-ethylphenoxy)ethyl]urea
• IUPAC传统名: 3-[3-(aminomethyl)phenyl]-1-ethyl-1-[2-(3-ethylphenoxy)ethyl]urea
• 别名: N'-[3-(aminomethyl)phenyl]-N-ethyl-N-[2-(3-ethylphenoxy)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.328029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47812578
• LogD (pH = 7.4): 1.7107389
• Log P: 3.4093788
• 摩尔折射率: 102.8075 cm^3
• 极化性: 39.114735 Å^3
• 极化表面积: 67.59 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: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.5
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8