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

• ChemBase编号: 373439
• 分子式: C19H17NO4S
• 平均质量: 355.40758
• 单一同位素质量: 355.08782903
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CC(=O)O)csc2c1cccc2
• Canonical SMILES: OC(=O)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C19H17NO4S/c21-16-8-12(15-11-25-17-4-2-1-3-14(15)17)7-13-9-20(10-18(22)23)5-6-24-19(13)16/h1-4,7-8,11,21H,5-6,9-10H2,(H,22,23)
• InChIKey: CSUOEJPWKLILDE-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]acetic acid
• IUPAC传统名: [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetic acid
• 别名: [7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.9224699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6507203
• LogD (pH = 7.4): 0.5405771
• Log P: 0.6516397
• 摩尔折射率: 95.6367 cm^3
• 极化性: 39.230824 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 4.4
• LOG S: -7.62
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3