1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 442212
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CCN(Cc2cc3c(OCC3)cc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H26N2O2/c1-17-4-2-3-5-20(17)16-24-12-11-23(10-8-22(24)25)15-18-6-7-21-19(14-18)9-13-26-21/h2-7,14H,8-13,15-16H2,1H3
• InChIKey: VHESWHMSMGGROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(2-methylbenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2646555
• LogD (pH = 7.4): 2.8858633
• Log P: 3.2186348
• 摩尔折射率: 104.4579 cm^3
• 极化性: 40.13909 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.45
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4