4-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 790699
• 分子式: C22H26N2O5S
• 平均质量: 430.51724
• 单一同位素质量: 430.15624294
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N3Cc4c(OCC3)cccc4)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O5S/c1-30(26,27)24-12-10-18(11-13-24)29-21-9-5-3-7-19(21)22(25)23-14-15-28-20-8-4-2-6-17(20)16-23/h2-9,18H,10-16H2,1H3
• InChIKey: LBVODNLBWPNLLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2575831
• LogD (pH = 7.4): 1.2575831
• Log P: 1.2575831
• 摩尔折射率: 113.8231 cm^3
• 极化性: 44.564754 Å^3
• 极化表面积: 76.15 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: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.66
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3