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

• ChemBase编号: 314270
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(nc(cc1C)C)C1CN(Cc2c(cc3c(c2)OCCCO3)OC)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H27N3O3/c1-14-9-15(2)23(21-14)17-5-6-22(13-17)12-16-10-19-20(11-18(16)24-3)26-8-4-7-25-19/h9-11,17H,4-8,12-13H2,1-3H3
• InChIKey: BOSUEHLPRYPYFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28722644
• LogD (pH = 7.4): 1.4013969
• Log P: 1.8387779
• 摩尔折射率: 112.1869 cm^3
• 极化性: 38.845577 Å^3
• 极化表面积: 48.75 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.09
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 4