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

• ChemBase编号: 781933
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O2/c24-18(23-9-5-15(6-10-23)19-20-7-8-21-19)14-22-11-12-25-17-4-2-1-3-16(17)13-22/h1-4,7-8,15H,5-6,9-14H2,(H,20,21)
• InChIKey: KVDLLRUGPMUQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-2-yl)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-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 4-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91626793
• LogD (pH = 7.4): 0.8698045
• Log P: 0.97813606
• 摩尔折射率: 95.9868 cm^3
• 极化性: 37.10287 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.46
• LOG S: -2.93
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3