N-{1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 836700
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(NC1CCN(C(=O)CN2Cc3c(OCC2)cccc3)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H25N3O4S/c1-25(22,23)18-15-6-8-20(9-7-15)17(21)13-19-10-11-24-16-5-3-2-4-14(16)12-19/h2-5,15,18H,6-13H2,1H3
• InChIKey: GUUMUCOXGIDIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.524282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8972456
• LogD (pH = 7.4): -0.83421093
• Log P: -0.7710976
• 摩尔折射率: 95.2217 cm^3
• 极化性: 37.887405 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.62
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3