7-methoxy-3-{[3-(methoxymethyl)piperidin-1-yl]sulfonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 732353
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(N1CC(COC)CCC1)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COCC1CCCN(C1)S(=O)(=O)N1CCc2c(CC1)ccc(c2)OC
• InChI: InChI=1S/C18H28N2O4S/c1-23-14-15-4-3-9-20(13-15)25(21,22)19-10-7-16-5-6-18(24-2)12-17(16)8-11-19/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3
• InChIKey: MSWQNFPWDGKSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{[3-(methoxymethyl)piperidin-1-yl]sulfonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 7-methoxy-3-[3-(methoxymethyl)piperidin-1-ylsulfonyl]-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 7-methoxy-3-{[3-(methoxymethyl)piperidin-1-yl]sulfonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2620947
• LogD (pH = 7.4): 1.2620955
• Log P: 1.2620955
• 摩尔折射率: 98.7635 cm^3
• 极化性: 39.036995 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.05
• LOG S: -2.78
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3