3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole

• ChemBase编号: 682122
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N2CC(CC2)COC)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: COCC1CCN(C1)C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H26N2O4/c1-25-13-15-8-9-23(12-15)21(24)20-11-19(27-22-20)14-26-18-7-6-16-4-2-3-5-17(16)10-18/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3
• InChIKey: AHYMHBMFTOOMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole
• IUPAC传统名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole
• 别名: 3-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]isoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.979466
• LogD (pH = 7.4): 2.979466
• Log P: 2.979466
• 摩尔折射率: 103.029 cm^3
• 极化性: 38.78217 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.77
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5