1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 731088
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2cc(c(cc2)OC)COC)CCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C21H29N3O2/c1-17-13-20(7-8-22-17)24-10-4-9-23(11-12-24)15-18-5-6-21(26-3)19(14-18)16-25-2/h5-8,13-14H,4,9-12,15-16H2,1-3H3
• InChIKey: HVKCZXOXHXSTMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[4-methoxy-3-(methoxymethyl)benzyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8805896
• LogD (pH = 7.4): 0.080510154
• Log P: 2.3446453
• 摩尔折射率: 106.4796 cm^3
• 极化性: 40.659763 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.1
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6