2-(oxolan-2-ylmethoxy)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 846003
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)COCC2OCCC2)CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)COCC1CCCO1
• InChI: InChI=1S/C21H32N2O3/c24-21(18-25-17-20-10-5-16-26-20)23-13-6-12-22(14-15-23)11-4-9-19-7-2-1-3-8-19/h1-3,7-8,20H,4-6,9-18H2
• InChIKey: RPAYKJURHAFHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethoxy)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(oxolan-2-ylmethoxy)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(3-phenylpropyl)-4-[(tetrahydro-2-furanylmethoxy)acetyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.807133
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8236141
• LogD (pH = 7.4): 0.93256867
• Log P: 2.0263135
• 摩尔折射率: 103.8515 cm^3
• 极化性: 40.536537 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.99
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8