2-(2H-1,3-benzodioxol-5-yloxy)-1-(4-cyclopentyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 458559
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N2O4/c22-19(13-23-16-6-7-17-18(12-16)25-14-24-17)21-9-3-8-20(10-11-21)15-4-1-2-5-15/h6-7,12,15H,1-5,8-11,13-14H2
• InChIKey: UQSJLHQQRNLGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-(4-cyclopentyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-(4-cyclopentyl-1,4-diazepan-1-yl)ethanone
• 别名: 1-[(1,3-benzodioxol-5-yloxy)acetyl]-4-cyclopentyl-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 16.574392
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3333551
• LogD (pH = 7.4): 0.30034342
• Log P: 1.818982
• 摩尔折射率: 93.317 cm^3
• 极化性: 36.859066 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 2.71
• LOG S: -4.04
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4