3-cyclohexyl-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase编号: 427862
• 分子式: C13H25N3O2
• 平均质量: 255.3565
• 单一同位素质量: 255.19467706
• SMILES: C(=O)(NC1CCCCC1)NCC1CNCCOC1
• Canonical SMILES: O=C(NC1CCCCC1)NCC1CNCCOC1
• InChI: InChI=1S/C13H25N3O2/c17-13(16-12-4-2-1-3-5-12)15-9-11-8-14-6-7-18-10-11/h11-12,14H,1-10H2,(H2,15,16,17)
• InChIKey: YUPCYYUZAHLKKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-(1,4-oxazepan-6-ylmethyl)urea
• IUPAC传统名: 3-cyclohexyl-1-(1,4-oxazepan-6-ylmethyl)urea
• 别名: N-cyclohexyl-N'-(1,4-oxazepan-6-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 15.321986
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.8296618
• LogD (pH = 7.4): -1.7942581
• Log P: 0.35367078
• 摩尔折射率: 70.3065 cm^3
• 极化性: 27.789398 Å^3
• 极化表面积: 62.39 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: 3
• Log P: 0.39
• LOG S: -1.4
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3