N-cyclohexyl-N-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 531202
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(c2c(N(C3CCCCC3)C)nccc2)onc1C1COCC1
• Canonical SMILES: CN(c1ncccc1c1onc(n1)C1COCC1)C1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c1-22(14-6-3-2-4-7-14)17-15(8-5-10-19-17)18-20-16(21-24-18)13-9-11-23-12-13/h5,8,10,13-14H,2-4,6-7,9,11-12H2,1H3
• InChIKey: YVIRHRHCSGUHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-cyclohexyl-N-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-cyclohexyl-N-methyl-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.541516
• LogD (pH = 7.4): 3.676407
• Log P: 3.6784453
• 摩尔折射率: 103.9952 cm^3
• 极化性: 35.378963 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.34
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4