methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 863312
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(nc(on1)CN(CC1OCCCC1)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)CC1CCCCO1
• InChI: InChI=1S/C22H31N3O2/c1-17-8-10-18(11-9-17)22(12-4-5-13-22)21-23-20(27-24-21)16-25(2)15-19-7-3-6-14-26-19/h8-11,19H,3-7,12-16H2,1-2H3
• InChIKey: MFFCIWMTGJFLPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(oxan-2-ylmethyl)amine
• 别名: N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9432886
• LogD (pH = 7.4): 4.8967767
• Log P: 4.9435043
• 摩尔折射率: 118.7567 cm^3
• 极化性: 41.408035 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -3.99
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6