N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 594347
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N(CC2OCCOC2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)CCCc1ccccc1)CC1COCCO1
• InChI: InChI=1S/C22H26N4O3/c1-26(15-19-16-27-12-13-28-19)21-11-10-18(14-23-21)22-24-20(25-29-22)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,19H,5,8-9,12-13,15-16H2,1H3
• InChIKey: LWFGNNOJGXJUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-[3-(3-phenylpropyl)-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): 4.1617155
• LogD (pH = 7.4): 4.24644
• Log P: 4.24764
• 摩尔折射率: 122.6974 cm^3
• 极化性: 42.62813 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.81
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 8