N-[5-({7-[(2-chloro-6-fluorophenyl)(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)thiophen-2-yl]acetamide

• ChemBase编号: 329471
• 分子式: C23H22ClFN2O3S
• 平均质量: 460.9487832
• 单一同位素质量: 460.10236947
• SMILES: c1(C(c2cc3CN(Cc4sc(NC(=O)C)cc4)CCOc3cc2)O)c(F)cccc1Cl
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCOc2c(C1)cc(cc2)C(c1c(F)cccc1Cl)O
• InChI: InChI=1S/C23H22ClFN2O3S/c1-14(28)26-21-8-6-17(31-21)13-27-9-10-30-20-7-5-15(11-16(20)12-27)23(29)22-18(24)3-2-4-19(22)25/h2-8,11,23,29H,9-10,12-13H2,1H3,(H,26,28)
• InChIKey: ZNQYSMCAYZLDJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({7-[(2-chloro-6-fluorophenyl)(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)thiophen-2-yl]acetamide
• IUPAC传统名: N-[5-({7-[(2-chloro-6-fluorophenyl)(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)thiophen-2-yl]acetamide
• 别名: N-(5-{[7-[(2-chloro-6-fluorophenyl)(hydroxy)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.171363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.072002
• LogD (pH = 7.4): 4.2928643
• Log P: 4.3901443
• 摩尔折射率: 120.7402 cm^3
• 极化性: 45.930367 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.74
• LOG S: -5.1
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5