1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 605839
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CN2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-15-11-16(2)24(21-15)18-7-8-23(13-18)20(25)14-22-9-10-26-19-6-4-3-5-17(19)12-22/h3-6,11,18H,7-10,12-14H2,1-2H3
• InChIKey: KFGUUVYGAQYJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
• 别名: 4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16323794
• LogD (pH = 7.4): 1.160229
• Log P: 1.2125535
• 摩尔折射率: 112.0953 cm^3
• 极化性: 38.779125 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.94
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3