4-(1,4-diazepane-1-carbonyl)-N-[(3-methylthiophen-2-yl)methyl]aniline

• ChemBase编号: 572156
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: C(=O)(N1CCCNCC1)c1ccc(NCc2c(ccs2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NCc1sccc1C)N1CCNCCC1
• InChI: InChI=1S/C18H23N3OS/c1-14-7-12-23-17(14)13-20-16-5-3-15(4-6-16)18(22)21-10-2-8-19-9-11-21/h3-7,12,19-20H,2,8-11,13H2,1H3
• InChIKey: HBROARGQLRKBDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,4-diazepane-1-carbonyl)-N-[(3-methylthiophen-2-yl)methyl]aniline
• IUPAC传统名: 4-(1,4-diazepane-1-carbonyl)-N-[(3-methylthiophen-2-yl)methyl]aniline
• 别名: 4-(1,4-diazepan-1-ylcarbonyl)-N-[(3-methyl-2-thienyl)methyl]aniline

理论计算性质

JChem

• Acid pKa: 18.827667
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46051303
• LogD (pH = 7.4): 1.1727976
• Log P: 2.4188237
• 摩尔折射率: 97.2881 cm^3
• 极化性: 36.145203 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.22
• LOG S: -3.5
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4