1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3-[2-(thiophen-2-yl)ethyl]urea

• ChemBase编号: 603814
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: C(=O)(NCC1Cc2c(OCC1)cccc2)NCCc1sccc1
• Canonical SMILES: O=C(NCC1CCOc2c(C1)cccc2)NCCc1cccs1
• InChI: InChI=1S/C18H22N2O2S/c21-18(19-9-7-16-5-3-11-23-16)20-13-14-8-10-22-17-6-2-1-4-15(17)12-14/h1-6,11,14H,7-10,12-13H2,(H2,19,20,21)
• InChIKey: RMZAIDUYVWZTTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3-[2-(thiophen-2-yl)ethyl]urea
• IUPAC传统名: 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3-[2-(thiophen-2-yl)ethyl]urea
• 别名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-N'-[2-(2-thienyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 14.934924
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2010055
• LogD (pH = 7.4): 3.2010057
• Log P: 3.2010057
• 摩尔折射率: 92.4757 cm^3
• 极化性: 35.596947 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.7
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5