3-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidine-1-carbonyl}benzonitrile

• ChemBase编号: 461038
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: N1(C(=O)c2cc(C#N)ccc2)C(c2sc(C(=O)N3CCOCC3)cc2)CCC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCCC1c1ccc(s1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H21N3O3S/c22-14-15-3-1-4-16(13-15)20(25)24-8-2-5-17(24)18-6-7-19(28-18)21(26)23-9-11-27-12-10-23/h1,3-4,6-7,13,17H,2,5,8-12H2
• InChIKey: GQKSWFPNCQCEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidine-1-carbonyl}benzonitrile
• IUPAC传统名: 3-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidine-1-carbonyl}benzonitrile
• 别名: 3-({2-[5-(4-morpholinylcarbonyl)-2-thienyl]-1-pyrrolidinyl}carbonyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4421847
• LogD (pH = 7.4): 2.442185
• Log P: 2.442185
• 摩尔折射率: 107.0955 cm^3
• 极化性: 40.098713 Å^3
• 极化表面积: 73.64 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.57
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 3