2-{[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase编号: 754624
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C(=O)(C(N(Cc1c(cc2c(c1)OCCCO2)OC)C)C)N(C)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(C(C(=O)N(C)C)C)C
• InChI: InChI=1S/C17H26N2O4/c1-12(17(20)18(2)3)19(4)11-13-9-15-16(10-14(13)21-5)23-8-6-7-22-15/h9-10,12H,6-8,11H2,1-5H3
• InChIKey: MVIVRWHAVAFVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: N~2~-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N~1~,N~1~,N~2~-trimethylalaninamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09842464
• LogD (pH = 7.4): 0.9556607
• Log P: 1.0172206
• 摩尔折射率: 89.0808 cm^3
• 极化性: 34.62774 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.9
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5