(dicyclopropylmethyl)({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine

• ChemBase编号: 664889
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(C(C1CC1)C1CC1)C
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O/c1-22(18(13-5-6-13)14-7-8-14)11-17-20-16(21-23-17)10-12-3-2-4-15(19)9-12/h2-4,9,13-14,18H,5-8,10-11H2,1H3
• InChIKey: NRDKJRMFKKLLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (dicyclopropylmethyl)({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC传统名: (dicyclopropylmethyl)({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: (dicyclopropylmethyl){[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4377806
• LogD (pH = 7.4): 3.2141137
• Log P: 3.9247205
• 摩尔折射率: 87.6607 cm^3
• 极化性: 33.09784 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.52
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7