5-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 722490
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(cc3c(c2)OCCCO3)OC)CCC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H27N3O4/c1-13(2)19-21-20(27-22-19)15-6-4-7-23(15)12-14-10-17-18(11-16(14)24-3)26-9-5-8-25-17/h10-11,13,15H,4-9,12H2,1-3H3
• InChIKey: VPUTZQZHRHYERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4176376
• LogD (pH = 7.4): 3.1513407
• Log P: 3.1765382
• 摩尔折射率: 102.5545 cm^3
• 极化性: 39.16961 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.79
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5