N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 535959
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N(C(c2nocc2)C)C)cc1
• Canonical SMILES: CN(C(c1nocc1)C)c1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H19N5O3/c1-14(17-10-11-27-23-17)25(2)19-9-8-15(12-21-19)20-22-18(24-28-20)13-26-16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3
• InChIKey: ISTLIWIKAZURDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2387404
• LogD (pH = 7.4): 4.311766
• Log P: 4.312785
• 摩尔折射率: 114.9737 cm^3
• 极化性: 39.18369 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.58
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7