3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 427667
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCc1c(C)noc1C
• InChI: InChI=1S/C19H26N4O2/c1-14-5-4-8-20-18(14)13-22-9-11-23(12-10-22)19(24)7-6-17-15(2)21-25-16(17)3/h4-5,8H,6-7,9-13H2,1-3H3
• InChIKey: SIJOFJGWFDANRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7685345
• LogD (pH = 7.4): 1.3255126
• Log P: 1.3402628
• 摩尔折射率: 97.7902 cm^3
• 极化性: 37.036346 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.36
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5