1-{4-[(4,8-dimethoxynaphthalen-1-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 577358
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c2c(c(cc1)OC)cccc2OC)CN1CCN(C(=O)C)CCC1
• Canonical SMILES: COc1cccc2c1c(ccc2OC)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N2O3/c1-15(23)22-11-5-10-21(12-13-22)14-16-8-9-18(24-2)17-6-4-7-19(25-3)20(16)17/h4,6-9H,5,10-14H2,1-3H3
• InChIKey: VQEAOUKPFTUPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4,8-dimethoxynaphthalen-1-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4,8-dimethoxynaphthalen-1-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[(4,8-dimethoxy-1-naphthyl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76994294
• LogD (pH = 7.4): 0.99693346
• Log P: 1.7227504
• 摩尔折射率: 99.164 cm^3
• 极化性: 39.61914 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.88
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4