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

• ChemBase编号: 566742
• 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)C2OCCC2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)C1CCCO1
• InChI: InChI=1S/C22H21NO4S/c24-18-11-14(17-13-28-20-6-2-1-4-16(17)20)10-15-12-23(7-9-27-21(15)18)22(25)19-5-3-8-26-19/h1-2,4,6,10-11,13,19,24H,3,5,7-9,12H2
• InChIKey: GUAJISKSGXQHEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.59799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4756234
• LogD (pH = 7.4): 3.4729326
• Log P: 3.4756577
• 摩尔折射率: 107.563 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: 3.82
• LOG S: -5.34
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2