methyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl})[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 355196
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1c(oc(n1)CN(Cc1sc(cc1)C1OCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCO1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c1-22(12-15-9-10-17(25-15)16-8-5-11-23-16)13-18-20-21-19(24-18)14-6-3-2-4-7-14/h2-4,6-7,9-10,16H,5,8,11-13H2,1H3
• InChIKey: NTMTYVKXRFBBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl})[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: methyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl})[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: N-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7469543
• LogD (pH = 7.4): 2.9991338
• Log P: 3.1051543
• 摩尔折射率: 110.0198 cm^3
• 极化性: 38.337593 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: 2.28
• LOG S: -2.73
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6