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

• ChemBase编号: 348723
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)cc(oc1C)C(C)C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1cc(oc1C)C(C)C)C
• InChI: InChI=1S/C15H22N2O3/c1-9(2)13-7-12(11(4)20-13)15(19)17-6-5-14(18)16-8-10(17)3/h7,9-10H,5-6,8H2,1-4H3,(H,16,18)
• InChIKey: QSFCASJXDZFAIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-isopropyl-2-methylfuran-3-carbonyl)-2-methyl-1,4-diazepan-5-one
• 别名: 1-(5-isopropyl-2-methyl-3-furoyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.04335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0748811
• LogD (pH = 7.4): 1.0748811
• Log P: 1.0748812
• 摩尔折射率: 76.6909 cm^3
• 极化性: 28.80872 Å^3
• 极化表面积: 62.55 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: 1
• Log P: 0.77
• LOG S: -1.89
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 2