methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 440792
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1c(cc(o1)CN(Cc1sc(cc1)C1OCCCC1)C)c1ccncc1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCCO1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H23N3O2S/c1-23(13-16-12-18(22-25-16)15-7-9-21-10-8-15)14-17-5-6-20(26-17)19-4-2-3-11-24-19/h5-10,12,19H,2-4,11,13-14H2,1H3
• InChIKey: KFEDJJDLOAMQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-[3-(4-pyridinyl)-5-isoxazolyl]-N-{[5-(tetrahydro-2H-pyran-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): 1.443414
• LogD (pH = 7.4): 3.1347556
• Log P: 3.5702963
• 摩尔折射率: 103.1934 cm^3
• 极化性: 40.82712 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: 2.13
• LOG S: -2.71
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6