[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase编号: 475072
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C19H21NO3S/c21-12-13-5-6-16-15(9-13)11-20(7-8-23-16)19(22)18-10-14-3-1-2-4-17(14)24-18/h5-6,9-10,21H,1-4,7-8,11-12H2
• InChIKey: FLHZDHQGBHGHRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC传统名: [4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• 别名: [4-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.991077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3967404
• LogD (pH = 7.4): 3.3967404
• Log P: 3.3967404
• 摩尔折射率: 95.1627 cm^3
• 极化性: 35.837635 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.05
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2