1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 478738
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H24N2O2S/c1-15-6-7-19-18(13-15)16(2)20(25-19)21(24)23-9-4-8-22(10-11-23)14-17-5-3-12-26-17/h3,5-7,12-13H,4,8-11,14H2,1-2H3
• InChIKey: CLRLKYXQJHJQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8868017
• LogD (pH = 7.4): 3.541751
• Log P: 3.9216394
• 摩尔折射率: 106.1488 cm^3
• 极化性: 41.164413 Å^3
• 极化表面积: 36.69 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: 4.1
• LOG S: -4.13
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3