1-[4-({4-[3-(5-methylfuran-2-yl)butyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 747508
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: c1(oc(cc1)C)C(CCN1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1)C
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C25H35N3O3/c1-19(24-6-4-20(2)31-24)8-9-26-14-15-30-25-7-5-22(16-23(25)18-26)17-27-10-12-28(13-11-27)21(3)29/h4-7,16,19H,8-15,17-18H2,1-3H3
• InChIKey: BXZQGPXUBKHBQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[3-(5-methylfuran-2-yl)butyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[3-(5-methylfuran-2-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[3-(5-methyl-2-furyl)butyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8767838
• LogD (pH = 7.4): 1.7115631
• Log P: 2.5274334
• 摩尔折射率: 124.0937 cm^3
• 极化性: 47.728878 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -2.31
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 6