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

• ChemBase编号: 382013
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: n1c(oc(c1CN1CCC(CN2C(=O)CCC2)CC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C23H29N3O5/c1-15-18(13-25-8-5-16(6-9-25)12-26-7-3-4-21(26)27)24-23(31-15)17-10-19(28-2)22-20(11-17)29-14-30-22/h10-11,16H,3-9,12-14H2,1-2H3
• InChIKey: QRZWJHCQDGLMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6375322
• LogD (pH = 7.4): 1.0751302
• Log P: 1.5692039
• 摩尔折射率: 124.7049 cm^3
• 极化性: 44.88939 Å^3
• 极化表面积: 77.27 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: 1.73
• LOG S: -1.5
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 5