1-(5-methylthiophene-2-carbonyl)-4-(2-phenoxyethyl)-1,4-diazepan-5-one

• ChemBase编号: 687717
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(C(=O)N2CCC(=O)N(CC2)CCOc2ccccc2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(=O)N(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H22N2O3S/c1-15-7-8-17(25-15)19(23)21-10-9-18(22)20(11-12-21)13-14-24-16-5-3-2-4-6-16/h2-8H,9-14H2,1H3
• InChIKey: CPPAWRWVVJJTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylthiophene-2-carbonyl)-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-methylthiophene-2-carbonyl)-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• 别名: 1-[(5-methyl-2-thienyl)carbonyl]-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): 2.6579106
• LogD (pH = 7.4): 2.6579106
• Log P: 2.6579106
• 摩尔折射率: 97.8588 cm^3
• 极化性: 37.256084 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.75
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5