1-[4-(5-methyl-2-phenylfuran-3-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 638901
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCCN(CC1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-14-13-17(18(24-14)16-7-4-3-5-8-16)19(23)21-10-6-9-20(11-12-21)15(2)22/h3-5,7-8,13H,6,9-12H2,1-2H3
• InChIKey: RPRPTLFGYPLBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methyl-2-phenylfuran-3-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(5-methyl-2-phenylfuran-3-carbonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-(5-methyl-2-phenyl-3-furoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3122451
• LogD (pH = 7.4): 1.3122452
• Log P: 1.3122452
• 摩尔折射率: 92.7933 cm^3
• 极化性: 36.11639 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.28
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2