1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 405345
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(nc(c(o1)C)CN1CCN(Cc2n(ccn2)C)CC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCN(CC1)Cc1nccn1C)C
• InChI: InChI=1S/C25H29N5O2/c1-18-22(16-29-12-14-30(15-13-29)17-24-26-10-11-28(24)2)27-25(32-18)21-8-9-23(31-3)20-7-5-4-6-19(20)21/h4-11H,12-17H2,1-3H3
• InChIKey: UIWKGJQJKXNERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.91581136
• LogD (pH = 7.4): 2.6015892
• Log P: 2.7441082
• 摩尔折射率: 135.7938 cm^3
• 极化性: 49.940247 Å^3
• 极化表面积: 59.56 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: 7
• 质子供体: 0
• Log P: 3.21
• LOG S: -2.66
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 5