2-ethoxy-1-{2-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 688181
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1(sc(C2N(C(=O)COCC)CCC2)cc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCOCC(=O)N1CCCC1c1ccc(s1)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C19H29N3O3S/c1-3-25-14-18(23)22-11-4-6-15(22)16-7-8-17(26-16)19(24)21-10-5-9-20(2)12-13-21/h7-8,15H,3-6,9-14H2,1-2H3
• InChIKey: OFWLIGJZPMRCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-{2-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-ethoxy-1-{2-[5-(4-methyl-1,4-diazepane-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethanone
• 别名: 1-({5-[1-(ethoxyacetyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)-4-methyl-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.741402
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.79624045
• LogD (pH = 7.4): 0.76844776
• Log P: 1.0401804
• 摩尔折射率: 103.7464 cm^3
• 极化性: 39.616913 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.36
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5