1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 365601
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(ccc(c1)CN1CCN(Cc2ccncc2)CCC1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H29N3O2/c1-25-17-20-14-19(4-5-21(20)26-2)16-24-11-3-10-23(12-13-24)15-18-6-8-22-9-7-18/h4-9,14H,3,10-13,15-17H2,1-2H3
• InChIKey: XNIOMSZNSSGVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-[4-methoxy-3-(methoxymethyl)benzyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1002438
• LogD (pH = 7.4): 0.6407073
• Log P: 2.046628
• 摩尔折射率: 106.0022 cm^3
• 极化性: 41.130905 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -0.6
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7