3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methyl-1-(2-methylnaphthalen-1-yl)urea

• ChemBase编号: 619934
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(Nc1c2c(ccc1C)cccc2)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)Nc1c(C)ccc2c1cccc2)C
• InChI: InChI=1S/C19H24N2O2/c1-14-8-9-15-6-3-4-7-16(15)17(14)20-18(23)21(2)12-19(13-22)10-5-11-19/h3-4,6-9,22H,5,10-13H2,1-2H3,(H,20,23)
• InChIKey: CNDPQNAUAGZIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methyl-1-(2-methylnaphthalen-1-yl)urea
• IUPAC传统名: 3-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-methyl-1-(2-methylnaphthalen-1-yl)urea
• 别名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-N'-(2-methyl-1-naphthyl)urea

理论计算性质

JChem

• Acid pKa: 12.867059
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1500366
• LogD (pH = 7.4): 3.1500351
• Log P: 3.1500366
• 摩尔折射率: 93.5983 cm^3
• 极化性: 36.570595 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.01
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4