3-ethyl-1-({1-[(4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}methyl)urea

• ChemBase编号: 468644
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(CNC(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)NCC1CCCN(C1)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C19H25N3O3/c1-2-20-19(24)21-10-14-6-5-9-22(11-14)12-15-13-25-17-8-4-3-7-16(17)18(15)23/h3-4,7-8,13-14H,2,5-6,9-12H2,1H3,(H2,20,21,24)
• InChIKey: UJXHKEWGTDJGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-({1-[(4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}methyl)urea
• IUPAC传统名: 3-ethyl-1-({1-[(4-oxochromen-3-yl)methyl]piperidin-3-yl}methyl)urea
• 别名: N-ethyl-N'-({1-[(4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.842424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49728572
• LogD (pH = 7.4): 1.0313141
• Log P: 1.2721268
• 摩尔折射率: 97.0135 cm^3
• 极化性: 37.170773 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.31
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5