4-[(3-chlorophenyl)methyl]-1-(3-methylthiophene-2-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 484720
• 分子式: C18H19ClN2O2S
• 平均质量: 362.87366
• 单一同位素质量: 362.08557654
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(=O)N(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1sccc1C
• InChI: InChI=1S/C18H19ClN2O2S/c1-13-6-10-24-17(13)18(23)20-7-5-16(22)21(9-8-20)12-14-3-2-4-15(19)11-14/h2-4,6,10-11H,5,7-9,12H2,1H3
• InChIKey: KEAFOHPYKFYYLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chlorophenyl)methyl]-1-(3-methylthiophene-2-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-chlorophenyl)methyl]-1-(3-methylthiophene-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(3-chlorobenzyl)-1-[(3-methyl-2-thienyl)carbonyl]-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): 3.2099395
• LogD (pH = 7.4): 3.2099395
• Log P: 3.2099395
• 摩尔折射率: 96.7089 cm^3
• 极化性: 36.61163 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.34
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3