1-{5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 402851
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H21N3O2S/c1-13-12-19-7-6-15(13)20-8-3-9-21(11-10-20)18(23)17-5-4-16(24-17)14(2)22/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: TYGOABDEZSBZSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.686586
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9836893
• LogD (pH = 7.4): 1.0438879
• Log P: 1.968155
• 摩尔折射率: 96.3049 cm^3
• 极化性: 35.679325 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.99
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3