1-(3-acetylphenyl)-3-({1-[ethyl(methyl)amino]cyclopentyl}methyl)urea

• ChemBase编号: 497112
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)NCC1(N(CC)C)CCCC1
• Canonical SMILES: CCN(C1(CCCC1)CNC(=O)Nc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C18H27N3O2/c1-4-21(3)18(10-5-6-11-18)13-19-17(23)20-16-9-7-8-15(12-16)14(2)22/h7-9,12H,4-6,10-11,13H2,1-3H3,(H2,19,20,23)
• InChIKey: BMOCSNHZHIDVHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-acetylphenyl)-3-({1-[ethyl(methyl)amino]cyclopentyl}methyl)urea
• IUPAC传统名: 1-(3-acetylphenyl)-3-({1-[ethyl(methyl)amino]cyclopentyl}methyl)urea
• 别名: N-(3-acetylphenyl)-N'-({1-[ethyl(methyl)amino]cyclopentyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 13.265971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8788089
• LogD (pH = 7.4): 0.7231877
• Log P: 2.3126574
• 摩尔折射率: 93.9677 cm^3
• 极化性: 35.606094 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.84
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6