4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 696402
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1c(noc1COC)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COCc1onc(n1)CN1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C20H23N3O4/c1-24-13-20-21-19(22-27-20)12-23-7-8-26-18(11-23)16-4-3-15-10-17(25-2)6-5-14(15)9-16/h3-6,9-10,18H,7-8,11-13H2,1-2H3
• InChIKey: ZVKCZZOCCNAJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(6-methoxy-2-naphthyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4160075
• LogD (pH = 7.4): 2.4724104
• Log P: 2.473179
• 摩尔折射率: 101.8923 cm^3
• 极化性: 40.10886 Å^3
• 极化表面积: 69.85 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: 2.72
• LOG S: -3.21
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 6