1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 417519
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(noc1C)C1CCN(C(=O)C2Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C19H23N3O4/c1-12-20-18(21-26-12)13-6-8-22(9-7-13)19(23)15-10-14-4-3-5-16(24-2)17(14)25-11-15/h3-5,13,15H,6-11H2,1-2H3
• InChIKey: SOYUEJKKXFOLJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8795325
• LogD (pH = 7.4): 1.8795326
• Log P: 1.8795326
• 摩尔折射率: 96.0739 cm^3
• 极化性: 36.36507 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.15
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 3