2-(2,3-dihydro-1H-indol-1-yl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 529898
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(onc1CCOC)C1CN(C(=O)CN2c3c(CC2)cccc3)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)CN1CCc2c1cccc2
• InChI: InChI=1S/C20H26N4O3/c1-26-12-9-18-21-20(27-22-18)16-6-4-10-24(13-16)19(25)14-23-11-8-15-5-2-3-7-17(15)23/h2-3,5,7,16H,4,6,8-14H2,1H3
• InChIKey: ZXEOOWKJFWMDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
• 别名: 1-(2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}-2-oxoethyl)indoline

理论计算性质

JChem

• Acid pKa: 18.572079
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.276567
• LogD (pH = 7.4): 2.2765672
• Log P: 2.2765672
• 摩尔折射率: 103.9726 cm^3
• 极化性: 38.586082 Å^3
• 极化表面积: 71.7 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: 1.48
• LOG S: -3.17
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6