2-(furan-2-yl)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)azepane

• ChemBase编号: 834906
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C22H24N2O2/c1-23-18(17-9-4-2-5-10-17)13-14-20(23)22(25)24-15-7-3-6-11-19(24)21-12-8-16-26-21/h2,4-5,8-10,12-14,16,19H,3,6-7,11,15H2,1H3
• InChIKey: HFSIJEVREPUUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)azepane
• IUPAC传统名: 2-(furan-2-yl)-1-(1-methyl-5-phenylpyrrole-2-carbonyl)azepane
• 别名: 2-(2-furyl)-1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]azepane

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2014475
• LogD (pH = 7.4): 4.2014475
• Log P: 4.2014475
• 摩尔折射率: 102.8932 cm^3
• 极化性: 40.36771 Å^3
• 极化表面积: 38.38 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: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.53
• 极化表面积: 38.38 Å^2
• 可自由旋转的化学键: 3