5-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 526183
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(nc(on1)CC1c2c(CC1)cccc2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CC1CCc3c1cccc3)CCNC2
• InChI: InChI=1S/C21H22N4O/c1-13-20(18-8-9-22-11-16(18)12-23-13)21-24-19(26-25-21)10-15-7-6-14-4-2-3-5-17(14)15/h2-5,12,15,22H,6-11H2,1H3
• InChIKey: IAMQVLBAUHSJAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33677804
• LogD (pH = 7.4): 1.8966827
• Log P: 3.4435122
• 摩尔折射率: 112.6286 cm^3
• 极化性: 38.8238 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.9
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3