1-[(5-methylfuran-2-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 471403
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2oc(cc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C17H23N3O/c1-14-12-16(6-7-18-14)20-9-3-8-19(10-11-20)13-17-5-4-15(2)21-17/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: NCFVFHWRZFVKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(5-methyl-2-furyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4114215
• LogD (pH = 7.4): -0.46082178
• Log P: 1.8863478
• 摩尔折射率: 85.9899 cm^3
• 极化性: 32.39904 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.55
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3