3-methyl-1-[2-(morpholin-4-ylmethyl)phenyl]-3-[1-(thiophen-2-yl)ethyl]urea

• ChemBase编号: 417947
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C(=O)(N(C(c1sccc1)C)C)Nc1c(CN2CCOCC2)cccc1
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C19H25N3O2S/c1-15(18-8-5-13-25-18)21(2)19(23)20-17-7-4-3-6-16(17)14-22-9-11-24-12-10-22/h3-8,13,15H,9-12,14H2,1-2H3,(H,20,23)
• InChIKey: LKBIRJXCQKSMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-(morpholin-4-ylmethyl)phenyl]-3-[1-(thiophen-2-yl)ethyl]urea
• IUPAC传统名: 3-methyl-1-[2-(morpholin-4-ylmethyl)phenyl]-3-[1-(thiophen-2-yl)ethyl]urea
• 别名: N-methyl-N'-[2-(morpholin-4-ylmethyl)phenyl]-N-[1-(2-thienyl)ethyl]urea

理论计算性质

Provided by Chembridge

• Log P: 1.71
• LOG S: -3.28
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 102.9296 cm^3
• 极化性: 38.96494 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.9281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.311537
• LogD (pH = 7.4): 3.0741768
• Log P: 3.1015887