1-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 475715
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: n1c(noc1C1CCN(C(=O)C2Cc3c(OC2)cc(cc3)OC)CC1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C21H27N3O4/c1-13(2)19-22-20(28-23-19)14-6-8-24(9-7-14)21(25)16-10-15-4-5-17(26-3)11-18(15)27-12-16/h4-5,11,13-14,16H,6-10,12H2,1-3H3
• InChIKey: NQKYUGYQWXLCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidine
• 别名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0651639
• LogD (pH = 7.4): 3.0651639
• Log P: 3.0651639
• 摩尔折射率: 105.2753 cm^3
• 极化性: 40.029484 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: 2.43
• LOG S: -4.08
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4