1-(2,3-dihydro-1H-inden-2-yl)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepane

• ChemBase编号: 551711
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2oc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(o1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N2O/c1-16-7-8-20(23-16)15-21-9-4-10-22(12-11-21)19-13-17-5-2-3-6-18(17)14-19/h2-3,5-8,19H,4,9-15H2,1H3
• InChIKey: YZHSOWMDQUVJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(5-methyl-2-furyl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.30068234
• LogD (pH = 7.4): 1.1753677
• Log P: 3.1943197
• 摩尔折射率: 95.4042 cm^3
• 极化性: 36.58544 Å^3
• 极化表面积: 19.62 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: 3.56
• LOG S: -3.5
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 3