1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(oxolane-2-carbonyl)-1,4-diazepane

• ChemBase编号: 499814
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(N1CCN(C(=O)C2OCCC2)CCC1)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C21H28N2O4/c1-16(2)15-27-18-7-3-6-17(14-18)20(24)22-9-5-10-23(12-11-22)21(25)19-8-4-13-26-19/h3,6-7,14,19H,1,4-5,8-13,15H2,2H3
• InChIKey: JQQHKQKOQQONRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• 别名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.940926
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6657839
• LogD (pH = 7.4): 1.6657839
• Log P: 1.6657839
• 摩尔折射率: 103.7641 cm^3
• 极化性: 39.831852 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.84
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5