2-(2,5-dimethoxyphenyl)-1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 849919
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)Cc2c(OCC1)ccc(c2)CN(CCc1ncccc1)C
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CCOc2c(C1)cc(cc2)CN(CCc1ccccn1)C)OC
• InChI: InChI=1S/C28H33N3O4/c1-30(13-11-24-6-4-5-12-29-24)19-21-7-9-27-23(16-21)20-31(14-15-35-27)28(32)18-22-17-25(33-2)8-10-26(22)34-3/h4-10,12,16-17H,11,13-15,18-20H2,1-3H3
• InChIKey: BXCKWVCYJHMONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: ({4-[(2,5-dimethoxyphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methyl[2-(2-pyridinyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.02006748
• LogD (pH = 7.4): 1.6482989
• Log P: 3.09802
• 摩尔折射率: 136.19 cm^3
• 极化性: 52.821842 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.52
• LOG S: -3.51
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7