2-methoxy-1-(4-{[4-(pyridin-2-yl)phenyl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 339123
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)COC)CCN(Cc2ccc(c3ncccc3)cc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C20H25N3O2/c1-25-16-20(24)23-12-4-11-22(13-14-23)15-17-6-8-18(9-7-17)19-5-2-3-10-21-19/h2-3,5-10H,4,11-16H2,1H3
• InChIKey: MFKUCVUSKVDYFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7686682
• LogD (pH = 7.4): 1.0164703
• Log P: 1.689898
• 摩尔折射率: 98.8481 cm^3
• 极化性: 39.670708 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.48
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5