3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 768543
• 分子式: C15H16ClNO4S
• 平均质量: 341.80984
• 单一同位素质量: 341.04885668
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H16ClNO4S/c16-13-1-2-14-12(8-13)9-17(4-5-21-14)15(18)7-11-3-6-22(19,20)10-11/h1-3,6,8,11H,4-5,7,9-10H2
• InChIKey: QEUPLBRJTGIYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 7-chloro-4-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 14.777818
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62569815
• LogD (pH = 7.4): 0.62569827
• Log P: 0.62569827
• 摩尔折射率: 84.1937 cm^3
• 极化性: 33.20364 Å^3
• 极化表面积: 63.68 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: 0
• Log P: 1.3
• LOG S: -2.8
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 2