2-methoxy-1-{4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 518619
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: O1c2c(C=C(C1)CN1CCN(C(=O)COC)CCC1)cccc2OC
• Canonical SMILES: COCC(=O)N1CCCN(CC1)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C19H26N2O4/c1-23-14-18(22)21-8-4-7-20(9-10-21)12-15-11-16-5-3-6-17(24-2)19(16)25-13-15/h3,5-6,11H,4,7-10,12-14H2,1-2H3
• InChIKey: VHUJECANZYADKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.064966
• LogD (pH = 7.4): 0.43244487
• Log P: 0.650235
• 摩尔折射率: 97.2812 cm^3
• 极化性: 37.429653 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.01
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5