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

• ChemBase编号: 410566
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: N1(C(=O)Cc2c3c(ccc2)cccc3)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H31N3O3/c1-21(32)30-13-11-29(12-14-30)19-22-9-10-27-25(17-22)20-31(15-16-34-27)28(33)18-24-7-4-6-23-5-2-3-8-26(23)24/h2-10,17H,11-16,18-20H2,1H3
• InChIKey: NVUPWCLVOOPPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(naphthalen-1-yl)ethan-1-one
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(naphthalen-1-yl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(1-naphthylacetyl)-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): 1.4927256
• LogD (pH = 7.4): 2.5835288
• Log P: 2.651568
• 摩尔折射率: 133.4022 cm^3
• 极化性: 52.69722 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -2.64
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4