N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 713580
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(NC(c1cc2c(OCCCO2)cc1)C)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C19H29N3O3/c1-15(16-5-6-17-18(13-16)25-12-4-11-24-17)20-19(23)14-22-8-3-7-21(2)9-10-22/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,20,23)
• InChIKey: IYTUUFSSXDRBFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.2705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2893264
• LogD (pH = 7.4): -0.54972214
• Log P: 0.70610595
• 摩尔折射率: 98.5613 cm^3
• 极化性: 38.42215 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.88
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4