2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-5-methoxy-4H-pyran-4-one

• ChemBase编号: 706105
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H28N2O4/c1-13(2)15-11-21(8-4-7-20(15)10-14-5-6-14)19(23)17-9-16(22)18(24-3)12-25-17/h9,12-15H,4-8,10-11H2,1-3H3
• InChIKey: GYSVDMWCWDTKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-5-methoxypyran-4-one
• 别名: 2-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3625735
• LogD (pH = 7.4): 0.317
• Log P: 1.7169454
• 摩尔折射率: 97.8469 cm^3
• 极化性: 37.262527 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.87
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5