1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(oxolane-2-carbonyl)-1,4-diazepane

• ChemBase编号: 860692
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C21H26N2O4/c1-14-6-7-16-15(2)19(27-18(16)13-14)21(25)23-9-4-8-22(10-11-23)20(24)17-5-3-12-26-17/h6-7,13,17H,3-5,8-12H2,1-2H3
• InChIKey: GKIKTJMFEXTIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(oxolane-2-carbonyl)-1,4-diazepane
• 别名: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.940926
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9548115
• LogD (pH = 7.4): 1.9548115
• Log P: 1.9548115
• 摩尔折射率: 102.6572 cm^3
• 极化性: 39.935932 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.97
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 2