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

• ChemBase编号: 742691
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)N1CCCN(CC1)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-25-19(18-6-3-2-4-7-18)20(24)23-13-5-12-22(14-15-23)16-17-8-10-21-11-9-17/h2-4,6-11,19H,5,12-16H2,1H3
• InChIKey: AZIRYPLLFBPDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-2-phenyl-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[methoxy(phenyl)acetyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2644376
• LogD (pH = 7.4): 1.3119131
• Log P: 1.5932517
• 摩尔折射率: 98.4418 cm^3
• 极化性: 38.288605 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: 2.01
• LOG S: -2.09
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5