3-methoxy-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidine

• ChemBase编号: 834597
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N2CC(OC)CCC2)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: COC1CCCN(C1)C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H26N2O4/c1-25-18-7-4-10-23(13-18)21(24)20-12-19(27-22-20)14-26-17-9-8-15-5-2-3-6-16(15)11-17/h8-9,11-12,18H,2-7,10,13-14H2,1H3
• InChIKey: CUHVIHJMYGNMQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.37928
• LogD (pH = 7.4): 3.37928
• Log P: 3.37928
• 摩尔折射率: 102.69 cm^3
• 极化性: 38.782166 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.57
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4