[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]amine

• ChemBase编号: 367697
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: n1c(noc1C1CCC1)CN(Cc1c(cc2c(c1)OCCCO2)OC)CC
• Canonical SMILES: CCN(Cc1cc2OCCCOc2cc1OC)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H27N3O4/c1-3-23(13-19-21-20(27-22-19)14-6-4-7-14)12-15-10-17-18(11-16(15)24-2)26-9-5-8-25-17/h10-11,14H,3-9,12-13H2,1-2H3
• InChIKey: AUMLBLMFPSFVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7824059
• LogD (pH = 7.4): 2.9241986
• Log P: 2.9263418
• 摩尔折射率: 102.8156 cm^3
• 极化性: 39.170097 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.66
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 7