3-[5-(dimethylamino)-2-methylphenyl]-1-ethyl-1-(oxan-4-ylmethyl)urea

• ChemBase编号: 657726
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(Nc1cc(N(C)C)ccc1C)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1C)N(C)C)CC1CCOCC1
• InChI: InChI=1S/C18H29N3O2/c1-5-21(13-15-8-10-23-11-9-15)18(22)19-17-12-16(20(3)4)7-6-14(17)2/h6-7,12,15H,5,8-11,13H2,1-4H3,(H,19,22)
• InChIKey: APDLDOSHFQCYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(dimethylamino)-2-methylphenyl]-1-ethyl-1-(oxan-4-ylmethyl)urea
• IUPAC传统名: 3-[5-(dimethylamino)-2-methylphenyl]-1-ethyl-1-(oxan-4-ylmethyl)urea
• 别名: N'-[5-(dimethylamino)-2-methylphenyl]-N-ethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.446052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6601396
• LogD (pH = 7.4): 2.7239451
• Log P: 2.7248228
• 摩尔折射率: 96.903 cm^3
• 极化性: 35.782608 Å^3
• 极化表面积: 44.81 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: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.97
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5