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

• ChemBase编号: 369659
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)Cc2c(OCC1)ccc(c2)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H31N3O4/c1-2-30(17-22-9-11-29-12-10-22)18-23-4-6-25-24(15-23)19-31(13-14-33-25)28(32)8-5-21-3-7-26-27(16-21)35-20-34-26/h3-4,6-7,9-12,15-16H,2,5,8,13-14,17-20H2,1H3
• InChIKey: ONSYSWMLOBNAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: ({4-[3-(1,3-benzodioxol-5-yl)propanoyl]-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): 0.77478933
• LogD (pH = 7.4): 2.5454094
• Log P: 3.519488
• 摩尔折射率: 134.2029 cm^3
• 极化性: 52.166134 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.96
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7