1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 770330
• 分子式: C22H27N5O4
• 平均质量: 425.48088
• 单一同位素质量: 425.20630437
• SMILES: n1c(oc(c1CN1CCN(Cc2n(ccn2)C)CC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C22H27N5O4/c1-15-17(12-26-6-8-27(9-7-26)13-20-23-4-5-25(20)2)24-22(31-15)16-10-18(28-3)21-19(11-16)29-14-30-21/h4-5,10-11H,6-9,12-14H2,1-3H3
• InChIKey: QLGCBFSYZCRNAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.31244993
• LogD (pH = 7.4): 1.265697
• Log P: 1.3778648
• 摩尔折射率: 125.1105 cm^3
• 极化性: 44.887215 Å^3
• 极化表面积: 78.02 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: 9
• 质子供体: 0
• Log P: 1.68
• LOG S: -0.97
• 极化表面积: 78.02 Å^2
• 可自由旋转的化学键: 5