{4-[5-(oxolan-2-yl)thiophene-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase编号: 711294
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H21NO4S/c21-12-13-3-4-15-14(10-13)11-20(7-9-24-15)19(22)18-6-5-17(25-18)16-2-1-8-23-16/h3-6,10,16,21H,1-2,7-9,11-12H2
• InChIKey: GYSAYMCJWVLMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[5-(oxolan-2-yl)thiophene-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[5-(oxolan-2-yl)thiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: (4-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2858274
• LogD (pH = 7.4): 2.2858274
• Log P: 2.2858274
• 摩尔折射率: 96.3048 cm^3
• 极化性: 36.714703 Å^3
• 极化表面积: 59.0 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: 1.02
• LOG S: -2.69
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3