2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 772829
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N(CC1CN(CC1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N(CC1CCN(C1)C)C
• InChI: InChI=1S/C23H27N3O4/c1-25-9-8-16(12-25)13-26(2)23(27)21-14-30-22(24-21)15-29-20-7-5-17-4-6-19(28-3)10-18(17)11-20/h4-7,10-11,14,16H,8-9,12-13,15H2,1-3H3
• InChIKey: IZOVCDDBXUQNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9880125
• LogD (pH = 7.4): 0.65232307
• Log P: 2.1551487
• 摩尔折射率: 114.1527 cm^3
• 极化性: 44.959553 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.22
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7