1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 409875
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C2N(C(=O)CN3Cc4c(OCC3)cccc4)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N4O3/c1-13-18(20-25-19-13)15-6-4-8-22(15)17(23)12-21-9-10-24-16-7-3-2-5-14(16)11-21/h2-3,5,7,15H,4,6,8-12H2,1H3
• InChIKey: SMUJDGVNEOKIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-1,2,5-oxadiazol-3-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-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
• 别名: 4-{2-[2-(4-methyl-1,2,5-oxadiazol-3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10635719
• LogD (pH = 7.4): 0.82372093
• Log P: 0.8477534
• 摩尔折射率: 93.1339 cm^3
• 极化性: 35.353294 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.08
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3