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

• ChemBase编号: 414334
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: n1c(cc(o1)CN(Cc1sc(cc1)C1OCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCO1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H22N2O2S/c1-22(14-17-9-10-20(25-17)19-8-5-11-23-19)13-16-12-18(21-24-16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,19H,5,8,11,13-14H2,1H3
• InChIKey: YJGIFVUWERZGNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2205224
• LogD (pH = 7.4): 3.9074085
• Log P: 4.3434
• 摩尔折射率: 100.7493 cm^3
• 极化性: 39.88646 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6