4-[(4-methoxyphenyl)methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 359729
• 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(Cc3ccc(cc3)OC)CC2)sc(cc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C19H22N2O3S/c1-14-3-8-17(25-14)19(23)20-10-9-18(22)21(12-11-20)13-15-4-6-16(24-2)7-5-15/h3-8H,9-13H2,1-2H3
• InChIKey: UBLZEZVSDSJWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-methoxybenzyl)-1-[(5-methyl-2-thienyl)carbonyl]-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): 2.580663
• LogD (pH = 7.4): 2.580663
• Log P: 2.580663
• 摩尔折射率: 98.3824 cm^3
• 极化性: 37.251446 Å^3
• 极化表面积: 49.85 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: 2.54
• LOG S: -2.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3