1-cyclobutanecarbonyl-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,4-diazepane

• ChemBase编号: 790351
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(N1CCN(Cc2cc3c(OC(C3)C)cc2)CCC1)C1CCC1
• Canonical SMILES: CC1Cc2c(O1)ccc(c2)CN1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H28N2O2/c1-15-12-18-13-16(6-7-19(18)24-15)14-21-8-3-9-22(11-10-21)20(23)17-4-2-5-17/h6-7,13,15,17H,2-5,8-12,14H2,1H3
• InChIKey: QWXBJKXPLBWIKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-cyclobutanecarbonyl-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,4-diazepane
• 别名: 1-(cyclobutylcarbonyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45162666
• LogD (pH = 7.4): 2.1375973
• Log P: 2.5717733
• 摩尔折射率: 95.9792 cm^3
• 极化性: 37.25248 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.02
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3