N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 540429
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)NCC1(CN(CC1)C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NCC1(C)CCN(C1)C
• InChI: InChI=1S/C18H31N5O2/c1-4-22-7-9-23(10-8-22)12-15-11-16(20-25-15)17(24)19-13-18(2)5-6-21(3)14-18/h11H,4-10,12-14H2,1-3H3,(H,19,24)
• InChIKey: ALDVPPIVXTUELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.209975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.890089
• LogD (pH = 7.4): -1.4656993
• Log P: 0.44002986
• 摩尔折射率: 100.2342 cm^3
• 极化性: 38.062725 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.14
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6