1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 592139
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: O1c2c(cc(CN3CCN(Cc4ccncc4)CCC3)cc2)CC1C
• Canonical SMILES: CC1Cc2c(O1)ccc(c2)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O/c1-17-13-20-14-19(3-4-21(20)25-17)16-24-10-2-9-23(11-12-24)15-18-5-7-22-8-6-18/h3-8,14,17H,2,9-13,15-16H2,1H3
• InChIKey: YWSFRDLXHLUIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6112673
• LogD (pH = 7.4): 1.1139892
• Log P: 2.6273148
• 摩尔折射率: 102.1635 cm^3
• 极化性: 39.650734 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -1.12
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4