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

• ChemBase编号: 695319
• 分子式: C20H19ClN4O
• 平均质量: 366.84406
• 单一同位素质量: 366.12473893
• SMILES: c1(nc(C2(CC2)c2ccc(cc2)Cl)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H19ClN4O/c1-12-17(16-6-9-22-10-13(16)11-23-12)18-24-19(26-25-18)20(7-8-20)14-2-4-15(21)5-3-14/h2-5,11,22H,6-10H2,1H3
• InChIKey: IHRVGYHCGOQOKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[1-(4-chlorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[1-(4-chlorophenyl)cyclopropyl]-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): 0.7997051
• LogD (pH = 7.4): 2.3597517
• Log P: 3.906299
• 摩尔折射率: 122.8125 cm^3
• 极化性: 38.99267 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: 2.83
• LOG S: -3.28
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3