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

• ChemBase编号: 422562
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: C1(c2nc(c3c4c(cnc3C)CNCC4)no2)(C(C1)(C)C)c1sccc1
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1(CC1(C)C)c1cccs1)CCNC2
• InChI: InChI=1S/C20H22N4OS/c1-12-16(14-6-7-21-9-13(14)10-22-12)17-23-18(25-24-17)20(11-19(20,2)3)15-5-4-8-26-15/h4-5,8,10,21H,6-7,9,11H2,1-3H3
• InChIKey: NEGXZNDFUVRBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[2,2-dimethyl-1-(2-thienyl)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): 0.8157652
• LogD (pH = 7.4): 2.3758495
• Log P: 3.9223228
• 摩尔折射率: 123.9213 cm^3
• 极化性: 39.467735 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: 3.29
• LOG S: -3.67
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3