1-(4-{[4-(2,6-dimethoxypyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 520402
• 分子式: C24H30N4O5
• 平均质量: 454.5188
• 单一同位素质量: 454.22162008
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)C)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H30N4O5/c1-17(29)27-10-8-26(9-11-27)15-18-4-6-21-19(14-18)16-28(12-13-33-21)24(30)20-5-7-22(31-2)25-23(20)32-3/h4-7,14H,8-13,15-16H2,1-3H3
• InChIKey: OPQIYNDSDGJJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(2,6-dimethoxypyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(2,6-dimethoxypyridine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.17900036
• LogD (pH = 7.4): 1.2697898
• Log P: 1.3378259
• 摩尔折射率: 124.2971 cm^3
• 极化性: 47.302067 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.58
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 3