1-[(5-methylthiophen-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 744814
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H23N3O2S/c1-16-10-11-18(28-16)15-25-13-5-8-20(25)22(26)24-19-7-2-3-9-21(19)27-17-6-4-12-23-14-17/h2-4,6-7,9-12,14,20H,5,8,13,15H2,1H3,(H,24,26)
• InChIKey: UTEBQTPQDGNRKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(5-methylthiophen-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-methyl-2-thienyl)methyl]-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.798492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2318044
• LogD (pH = 7.4): 3.9214742
• Log P: 4.2860384
• 摩尔折射率: 112.279 cm^3
• 极化性: 42.805733 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.32
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6