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

• ChemBase编号: 434679
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: n1c(oc(n1)CN1CC(OCC1)CC1CCCCC1)C(C)C
• Canonical SMILES: CC(c1nnc(o1)CN1CCOC(C1)CC1CCCCC1)C
• InChI: InChI=1S/C17H29N3O2/c1-13(2)17-19-18-16(22-17)12-20-8-9-21-15(11-20)10-14-6-4-3-5-7-14/h13-15H,3-12H2,1-2H3
• InChIKey: UXZRSRQFWDFUEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4106119
• LogD (pH = 7.4): 2.6538227
• Log P: 2.6580005
• 摩尔折射率: 87.6631 cm^3
• 极化性: 33.74475 Å^3
• 极化表面积: 51.39 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: 3.66
• LOG S: -3.56
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5