5-{5-[3-(1H-indol-3-yl)propyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 655343
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc(on1)CCCc1c[nH]c2c1cccc2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCCc1c[nH]c3c1cccc3)CCNC2
• InChI: InChI=1S/C22H23N5O/c1-14-21(18-9-10-23-11-16(18)13-24-14)22-26-20(28-27-22)8-4-5-15-12-25-19-7-3-2-6-17(15)19/h2-3,6-7,12-13,23,25H,4-5,8-11H2,1H3
• InChIKey: WKPMXNPGRMWZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[3-(1H-indol-3-yl)propyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[3-(1H-indol-3-yl)propyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[3-(1H-indol-3-yl)propyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 17.316652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5389006
• LogD (pH = 7.4): 2.098793
• Log P: 3.6456468
• 摩尔折射率: 120.5285 cm^3
• 极化性: 43.011585 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.11
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 5