1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 833100
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O3/c25-19(15-23-12-13-26-18-5-2-1-4-16(18)14-23)24-10-6-17(7-11-24)27-20-21-8-3-9-22-20/h1-5,8-9,17H,6-7,10-15H2
• InChIKey: YCUFEUMGZMDDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyrimidin-2-yloxy)piperidin-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-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethanone
• 别名: 4-{2-oxo-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.014831742
• LogD (pH = 7.4): 1.0482414
• Log P: 1.1113261
• 摩尔折射率: 101.3896 cm^3
• 极化性: 39.194546 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.33
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4