7-(1-benzothiophen-3-yl)-4-(oxolane-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 777347
• 分子式: C22H21NO4S
• 平均质量: 395.47144
• 单一同位素质量: 395.11912916
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)C2COCC2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)C1COCC1
• InChI: InChI=1S/C22H21NO4S/c24-19-10-15(18-13-28-20-4-2-1-3-17(18)20)9-16-11-23(6-8-27-21(16)19)22(25)14-5-7-26-12-14/h1-4,9-10,13-14,24H,5-8,11-12H2
• InChIKey: RFGGLAKDUHNFHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(oxolane-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-yl)-4-(tetrahydrofuran-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.597994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1643357
• LogD (pH = 7.4): 3.161645
• Log P: 3.16437
• 摩尔折射率: 107.819 cm^3
• 极化性: 43.891464 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.38
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2