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

• ChemBase编号: 754075
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCN(CC1)c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-25(16-18-7-3-2-4-8-18)17-19-15-20(24-29-19)22(28)27-13-11-26(12-14-27)21-9-5-6-10-23-21/h2-10,15H,11-14,16-17H2,1H3
• InChIKey: CXTYCBUBHGWBTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29196957
• LogD (pH = 7.4): 2.5182543
• Log P: 2.72253
• 摩尔折射率: 113.7378 cm^3
• 极化性: 42.26843 Å^3
• 极化表面积: 65.71 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: 1.1
• LOG S: -3.21
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6