2-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N,N-dimethylpropanamide

• ChemBase编号: 579119
• 分子式: C22H24N2O3S
• 平均质量: 396.50256
• 单一同位素质量: 396.15076364
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(C(=O)N(C)C)C)C3)csc2c1cccc2
• Canonical SMILES: O=C(C(N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)C)N(C)C
• InChI: InChI=1S/C22H24N2O3S/c1-14(22(26)23(2)3)24-8-9-27-21-16(12-24)10-15(11-19(21)25)18-13-28-20-7-5-4-6-17(18)20/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3
• InChIKey: VHJIPOIPTYJGKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 2-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-dimethylpropanamide
• 别名: 2-[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 9.599732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5323532
• LogD (pH = 7.4): 3.4471116
• Log P: 3.4922884
• 摩尔折射率: 111.7462 cm^3
• 极化性: 45.474316 Å^3
• 极化表面积: 53.01 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: 4.29
• LOG S: -5.75
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3