1-(4-cyanonaphthalen-1-yl)-3-[2-(1-hydroxycyclopentyl)ethyl]-3-methylurea

• ChemBase编号: 829467
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(Nc1c2c(c(C#N)cc1)cccc2)N(CCC1(O)CCCC1)C
• Canonical SMILES: N#Cc1ccc(c2c1cccc2)NC(=O)N(CCC1(O)CCCC1)C
• InChI: InChI=1S/C20H23N3O2/c1-23(13-12-20(25)10-4-5-11-20)19(24)22-18-9-8-15(14-21)16-6-2-3-7-17(16)18/h2-3,6-9,25H,4-5,10-13H2,1H3,(H,22,24)
• InChIKey: MRAFSZCVCCUBJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyanonaphthalen-1-yl)-3-[2-(1-hydroxycyclopentyl)ethyl]-3-methylurea
• IUPAC传统名: 1-(4-cyanonaphthalen-1-yl)-3-[2-(1-hydroxycyclopentyl)ethyl]-3-methylurea
• 别名: N'-(4-cyano-1-naphthyl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.553462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.818664
• LogD (pH = 7.4): 2.8186612
• Log P: 2.818664
• 摩尔折射率: 99.0234 cm^3
• 极化性: 38.470993 Å^3
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.49
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 4