[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl][(2,3-difluoro-6-methoxyphenyl)methyl]methylamine

• ChemBase编号: 525618
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: n1c(noc1C1CCCC1)CN(Cc1c(c(ccc1OC)F)F)C
• Canonical SMILES: COc1ccc(c(c1CN(Cc1noc(n1)C1CCCC1)C)F)F
• InChI: InChI=1S/C17H21F2N3O2/c1-22(9-12-14(23-2)8-7-13(18)16(12)19)10-15-20-17(24-21-15)11-5-3-4-6-11/h7-8,11H,3-6,9-10H2,1-2H3
• InChIKey: JAJAITYWTMUWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl][(2,3-difluoro-6-methoxyphenyl)methyl]methylamine
• IUPAC传统名: [(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl][(2,3-difluoro-6-methoxyphenyl)methyl]methylamine
• 别名: 1-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-(2,3-difluoro-6-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7689483
• LogD (pH = 7.4): 3.7831922
• Log P: 3.783377
• 摩尔折射率: 87.278 cm^3
• 极化性: 32.425312 Å^3

Provided by Chembridge

• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.55