4-[(2-methylphenyl)methyl]-1-(thiophen-3-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 596520
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: N1(C(=O)CCN(Cc2cscc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)Cc1ccsc1
• InChI: InChI=1S/C18H22N2OS/c1-15-4-2-3-5-17(15)13-20-10-9-19(8-6-18(20)21)12-16-7-11-22-14-16/h2-5,7,11,14H,6,8-10,12-13H2,1H3
• InChIKey: QGRFPGXYHZDIQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)methyl]-1-(thiophen-3-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-methylphenyl)methyl]-1-(thiophen-3-ylmethyl)-1,4-diazepan-5-one
• 别名: 4-(2-methylbenzyl)-1-(3-thienylmethyl)-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): 1.1210245
• LogD (pH = 7.4): 2.7602246
• Log P: 3.1168597
• 摩尔折射率: 91.7909 cm^3
• 极化性: 35.22781 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: 3.56
• LOG S: -2.11
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4