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

• ChemBase编号: 420371
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)Cc2c(OCC1)ccc(c2)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H33N3O4/c1-4-30(18-21-9-11-29-12-10-21)19-23-6-7-25-24(15-23)20-31(13-14-35-25)28(32)17-22-5-8-26(33-2)27(16-22)34-3/h5-12,15-16H,4,13-14,17-20H2,1-3H3
• InChIKey: ZSDQMBKNQLLIAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.39164498
• LogD (pH = 7.4): 2.162265
• Log P: 3.1363435
• 摩尔折射率: 136.7614 cm^3
• 极化性: 52.8975 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: 4.37
• LOG S: -2.96
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6