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

• ChemBase编号: 515171
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1c(noc1C)CC1CCN(C(=O)C2Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C20H25N3O4/c1-13-21-18(22-27-13)10-14-6-8-23(9-7-14)20(24)16-11-15-4-3-5-17(25-2)19(15)26-12-16/h3-5,14,16H,6-12H2,1-2H3
• InChIKey: HUDVIKGJMIGBCL-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)methyl]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)methyl]piperidine
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0710406
• LogD (pH = 7.4): 2.071041
• Log P: 2.071041
• 摩尔折射率: 100.649 cm^3
• 极化性: 38.122276 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.49
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4