4-[(3-methoxyphenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 706950
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(C(=O)CCN(Cc2sc(cc2)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)Cc1ccc(s1)C
• InChI: InChI=1S/C19H24N2O2S/c1-15-6-7-18(24-15)14-20-9-8-19(22)21(11-10-20)13-16-4-3-5-17(12-16)23-2/h3-7,12H,8-11,13-14H2,1-2H3
• InChIKey: ADGQSXZUQXQOHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(3-methoxybenzyl)-1-[(5-methyl-2-thienyl)methyl]-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): 0.85255814
• LogD (pH = 7.4): 2.6028006
• Log P: 3.2240672
• 摩尔折射率: 98.0533 cm^3
• 极化性: 37.742966 Å^3
• 极化表面积: 32.78 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: 3.52
• LOG S: -1.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4