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

• ChemBase编号: 661224
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N(C(c2nocc2)C)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(C(c1nocc1)C)C
• InChI: InChI=1S/C21H21N5O3/c1-14(18-10-11-28-24-18)26(2)20-9-6-16(13-22-20)21-23-19(25-29-21)12-15-4-7-17(27-3)8-5-15/h4-11,13-14H,12H2,1-3H3
• InChIKey: UTJRYUJPNCYIEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.360326
• LogD (pH = 7.4): 4.4336553
• Log P: 4.434679
• 摩尔折射率: 120.1967 cm^3
• 极化性: 40.939724 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: 3.0
• LOG S: -4.77
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6