N,N-dimethyl-2-{4-[(3-phenyloxolan-3-yl)methyl]-1,4-diazepan-1-yl}acetamide

• ChemBase编号: 318872
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(CN2CCN(CC(=O)N(C)C)CCC2)(c2ccccc2)COCC1
• Canonical SMILES: CN(C(=O)CN1CCCN(CC1)CC1(CCOC1)c1ccccc1)C
• InChI: InChI=1S/C20H31N3O2/c1-21(2)19(24)15-22-10-6-11-23(13-12-22)16-20(9-14-25-17-20)18-7-4-3-5-8-18/h3-5,7-8H,6,9-17H2,1-2H3
• InChIKey: HPHQWCPZBMAFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{4-[(3-phenyloxolan-3-yl)methyl]-1,4-diazepan-1-yl}acetamide
• IUPAC传统名: N,N-dimethyl-2-{4-[(3-phenyloxolan-3-yl)methyl]-1,4-diazepan-1-yl}acetamide
• 别名: N,N-dimethyl-2-{4-[(3-phenyltetrahydrofuran-3-yl)methyl]-1,4-diazepan-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4117115
• LogD (pH = 7.4): -0.8395123
• Log P: 0.8605721
• 摩尔折射率: 101.6354 cm^3
• 极化性: 39.527916 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.85
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5