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

• ChemBase编号: 654228
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H25ClN4O2/c1-3-23-7-9-24(10-8-23)14-17-12-18(21-26-17)19(25)22(2)13-15-5-4-6-16(20)11-15/h4-6,11-12H,3,7-10,13-14H2,1-2H3
• InChIKey: JDDIDHIVDTWJTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13760306
• LogD (pH = 7.4): 1.8686291
• Log P: 2.4154773
• 摩尔折射率: 104.6361 cm^3
• 极化性: 39.5204 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.17
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6