1-{6-hydroxy-4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 784319
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: N1(C(=O)C)CC(CN(Cc2c(cc3c(c2)OCO3)OC)CC1)O
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C16H22N2O5/c1-11(19)18-4-3-17(8-13(20)9-18)7-12-5-15-16(23-10-22-15)6-14(12)21-2/h5-6,13,20H,3-4,7-10H2,1-2H3
• InChIKey: NXXHBDDCNBQQCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.49667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2157239
• LogD (pH = 7.4): -0.22754449
• Log P: -0.17611624
• 摩尔折射率: 83.1146 cm^3
• 极化性: 32.720272 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.16
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 3