methyl(2-phenylethyl)({3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine

• ChemBase编号: 642328
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCN(CC1)c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c1-26(12-10-19-7-3-2-4-8-19)18-20-17-21(25-30-20)23(29)28-15-13-27(14-16-28)22-9-5-6-11-24-22/h2-9,11,17H,10,12-16,18H2,1H3
• InChIKey: LKIZGDXVPAGZEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenylethyl)({3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine
• IUPAC传统名: methyl(2-phenylethyl)({3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine
• 别名: N-methyl-2-phenyl-N-[(3-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-5-isoxazolyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10323078
• LogD (pH = 7.4): 2.4454057
• Log P: 3.0111911
• 摩尔折射率: 118.4928 cm^3
• 极化性: 44.03479 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.9
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7