1-[(4-methyl-1,4-oxazepan-6-yl)methyl]-3-(naphthalen-1-yl)urea

• ChemBase编号: 467607
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(Nc1c2c(ccc1)cccc2)NCC1CN(CCOC1)C
• Canonical SMILES: CN1CCOCC(C1)CNC(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C18H23N3O2/c1-21-9-10-23-13-14(12-21)11-19-18(22)20-17-8-4-6-15-5-2-3-7-16(15)17/h2-8,14H,9-13H2,1H3,(H2,19,20,22)
• InChIKey: PDTUECNQBXHSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1,4-oxazepan-6-yl)methyl]-3-(naphthalen-1-yl)urea
• IUPAC传统名: 1-[(4-methyl-1,4-oxazepan-6-yl)methyl]-3-(naphthalen-1-yl)urea
• 别名: N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-N'-1-naphthylurea

理论计算性质

JChem

• Acid pKa: 12.877786
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6377694
• LogD (pH = 7.4): 1.135276
• Log P: 1.9444934
• 摩尔折射率: 92.5956 cm^3
• 极化性: 36.40268 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.13
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3