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

• ChemBase编号: 489471
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: N1(C(=O)CCN(Cc2sc(cc2)C)CC1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C19H24N2OS/c1-15-5-3-4-6-17(15)13-21-12-11-20(10-9-19(21)22)14-18-8-7-16(2)23-18/h3-8H,9-14H2,1-2H3
• InChIKey: KXDZTOZOHXYYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-methylphenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(2-methylbenzyl)-1-[(5-methyl-2-thienyl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.488355
• LogD (pH = 7.4): 3.2444086
• Log P: 3.89516
• 摩尔折射率: 96.6313 cm^3
• 极化性: 36.99245 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.05
• LOG S: -2.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4