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

• ChemBase编号: 553837
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1cc(CCC(=O)N2CCOc3c(C2)cc(cc3)CN2CCN(CC2)C(=O)C)cc(c1)C
• InChI: InChI=1S/C27H35N3O3/c1-20-14-21(2)16-23(15-20)5-7-27(32)30-12-13-33-26-6-4-24(17-25(26)19-30)18-28-8-10-29(11-9-28)22(3)31/h4,6,14-17H,5,7-13,18-19H2,1-3H3
• InChIKey: VDJKHLBKGNSKKN-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}-3-(3,5-dimethylphenyl)propan-1-one
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(3,5-dimethylphenyl)propan-1-one
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[3-(3,5-dimethylphenyl)propanoyl]-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): 1.9746599
• LogD (pH = 7.4): 3.0654635
• Log P: 3.1335027
• 摩尔折射率: 131.6354 cm^3
• 极化性: 50.546005 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.09
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5