2-methoxy-1-{4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 456952
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc2OCCCOc2cc1OC
• InChI: InChI=1S/C19H28N2O5/c1-23-14-19(22)21-6-3-5-20(7-8-21)13-15-11-17-18(12-16(15)24-2)26-10-4-9-25-17/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: DLSVFUGUMZDPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0125469
• LogD (pH = 7.4): 0.19598259
• Log P: 0.28991568
• 摩尔折射率: 98.5268 cm^3
• 极化性: 38.293407 Å^3
• 极化表面积: 60.47 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: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.92
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5