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

• ChemBase编号: 405115
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: N1(C(=O)CCN(Cc2c(ccs2)C)CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)Cc1sccc1C
• InChI: InChI=1S/C19H24N2OS/c1-15-5-3-4-6-17(15)13-21-11-10-20(9-7-19(21)22)14-18-16(2)8-12-23-18/h3-6,8,12H,7,9-11,13-14H2,1-2H3
• InChIKey: GEAMZKFSFIDURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)methyl]-1-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-methylphenyl)methyl]-1-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(2-methylbenzyl)-1-[(3-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): 1.1936367
• LogD (pH = 7.4): 2.9661117
• Log P: 3.7627206
• 摩尔折射率: 96.6162 cm^3
• 极化性: 36.988884 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: 4.0
• LOG S: -2.47
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4