3-[(4-chlorophenyl)methyl]-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase编号: 564920
• 分子式: C14H20ClN3O2
• 平均质量: 297.7805
• 单一同位素质量: 297.12440458
• SMILES: C(=O)(NCC1CNCCOC1)NCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)Cl)NCC1CNCCOC1
• InChI: InChI=1S/C14H20ClN3O2/c15-13-3-1-11(2-4-13)8-17-14(19)18-9-12-7-16-5-6-20-10-12/h1-4,12,16H,5-10H2,(H2,17,18,19)
• InChIKey: QDUUTFXUGXWAEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-chlorophenyl)methyl]-1-(1,4-oxazepan-6-ylmethyl)urea
• IUPAC传统名: 3-[(4-chlorophenyl)methyl]-1-(1,4-oxazepan-6-ylmethyl)urea
• 别名: N-(4-chlorobenzyl)-N'-(1,4-oxazepan-6-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.251955
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.300414
• LogD (pH = 7.4): -1.2650098
• Log P: 0.88291806
• 摩尔折射率: 78.7097 cm^3
• 极化性: 30.778847 Å^3
• 极化表面积: 62.39 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: 3
• Log P: 0.7
• LOG S: -1.97
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4