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

• ChemBase编号: 519651
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCOc3c(C2)cc(cc3)CN2CCN(CC2)C(=O)C)ccc1OC
• InChI: InChI=1S/C27H35N3O5/c1-20(31)29-12-10-28(11-13-29)18-22-5-7-24-23(16-22)19-30(14-15-35-24)27(32)9-6-21-4-8-25(33-2)26(17-21)34-3/h4-5,7-8,16-17H,6,9-15,18-19H2,1-3H3
• InChIKey: FJHPQDLWTJAGSP-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-(3,4-dimethoxyphenyl)propan-1-one
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(3,4-dimethoxyphenyl)propan-1-one
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.63247466
• LogD (pH = 7.4): 1.7232782
• Log P: 1.7913173
• 摩尔折射率: 134.4794 cm^3
• 极化性: 52.059696 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.54
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5