3-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 601504
• 分子式: C17H21NO5S
• 平均质量: 351.41734
• 单一同位素质量: 351.11404378
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H21NO5S/c1-22-15-5-2-4-14-11-18(7-3-8-23-17(14)15)16(19)10-13-6-9-24(20,21)12-13/h2,4-6,9,13H,3,7-8,10-12H2,1H3
• InChIKey: KFBVDTXFBLERRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 5-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• Acid pKa: 14.785237
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07605822
• LogD (pH = 7.4): -0.07605794
• Log P: -0.07605792
• 摩尔折射率: 90.7175 cm^3
• 极化性: 35.668335 Å^3
• 极化表面积: 72.91 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: 0
• Log P: 0.89
• LOG S: -2.52
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 3