N-[4-(3-methoxyphenyl)phenyl]-1-(thian-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 681858
• 分子式: C23H28N2O2S
• 平均质量: 396.54562
• 单一同位素质量: 396.18714915
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)C1CCSCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1C1CCSCC1
• InChI: InChI=1S/C23H28N2O2S/c1-27-21-5-2-4-18(16-21)17-7-9-19(10-8-17)24-23(26)22-6-3-13-25(22)20-11-14-28-15-12-20/h2,4-5,7-10,16,20,22H,3,6,11-15H2,1H3,(H,24,26)
• InChIKey: GYIIRFWZWTUOSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-(thian-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-(thian-4-yl)pyrrolidine-2-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-(tetrahydro-2H-thiopyran-4-yl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.309734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3007867
• LogD (pH = 7.4): 3.0690835
• Log P: 4.0624228
• 摩尔折射率: 117.6888 cm^3
• 极化性: 46.570225 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.42
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4