N,N-diethyl-1-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 841368
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)noc(c1)COc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1noc(c1)COc1ccc(c2c1cccc2)OC)CC
• InChI: InChI=1S/C24H29N3O4/c1-4-26(5-2)17-12-13-27(15-17)24(28)21-14-18(31-25-21)16-30-23-11-10-22(29-3)19-8-6-7-9-20(19)23/h6-11,14,17H,4-5,12-13,15-16H2,1-3H3
• InChIKey: PIIGAWLGQYXMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[(5-{[(4-methoxy-1-naphthyl)oxy]methyl}-3-isoxazolyl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32393786
• LogD (pH = 7.4): 1.0653546
• Log P: 3.0207047
• 摩尔折射率: 119.9494 cm^3
• 极化性: 46.81285 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.65
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4