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

• ChemBase编号: 786835
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1c(noc1C(C)C)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C21H25N3O3/c1-14(2)21-22-20(23-27-21)13-24-8-9-26-19(12-24)17-5-4-16-11-18(25-3)7-6-15(16)10-17/h4-7,10-11,14,19H,8-9,12-13H2,1-3H3
• InChIKey: QPTKHROQUOGAKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8158512
• LogD (pH = 7.4): 3.8873875
• Log P: 3.8883803
• 摩尔折射率: 104.6403 cm^3
• 极化性: 41.183506 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.08
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5