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

• ChemBase编号: 661432
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nc(C2Cc3c(OC2)ccc(c3)OC)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H22N4O3/c1-12-19(17-5-6-22-9-15(17)10-23-12)20-24-21(28-25-20)14-7-13-8-16(26-2)3-4-18(13)27-11-14/h3-4,8,10,14,22H,5-7,9,11H2,1-2H3
• InChIKey: WCRZTAMKQFBCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5981651
• LogD (pH = 7.4): 0.9618275
• Log P: 2.508483
• 摩尔折射率: 115.8553 cm^3
• 极化性: 40.256683 Å^3
• 极化表面积: 82.3 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: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.42
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 3