3-propyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)urea

• ChemBase编号: 835636
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C(=O)(NCC1Cc2c(OCC1)cccc2)NCCC
• Canonical SMILES: CCCNC(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C15H22N2O2/c1-2-8-16-15(18)17-11-12-7-9-19-14-6-4-3-5-13(14)10-12/h3-6,12H,2,7-11H2,1H3,(H2,16,17,18)
• InChIKey: LSIKPISAKSFBBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)urea
• IUPAC传统名: 3-propyl-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)urea
• 别名: N-propyl-N'-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)urea

理论计算性质

Provided by Chembridge

• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.51

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.158313
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.15432
• LogD (pH = 7.4): 2.1543202
• Log P: 2.1543202
• 摩尔折射率: 75.3804 cm^3
• 极化性: 29.190575 Å^3
• 极化表面积: 50.36 Å^2