1-[(5-methylthiophen-2-yl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one

• ChemBase编号: 438203
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C1(=O)N(CCN(Cc2sc(cc2)C)CC1)CCOc1ccccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(=O)N(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c1-16-7-8-18(24-16)15-20-10-9-19(22)21(12-11-20)13-14-23-17-5-3-2-4-6-17/h2-8H,9-15H2,1H3
• InChIKey: YUNKADPPJUNZEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(5-methylthiophen-2-yl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• 别名: 1-[(5-methyl-2-thienyl)methyl]-4-(2-phenoxyethyl)-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): 0.39282686
• LogD (pH = 7.4): 2.1365511
• Log P: 3.301315
• 摩尔折射率: 97.5297 cm^3
• 极化性: 37.74768 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.14
• LOG S: -2.04
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6