N-(3-methylphenyl)-5-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 734476
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: s1c(C2N(CC3CCOCC3)CCC2)ccc1C(=O)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1ccc(s1)C1CCCN1CC1CCOCC1
• InChI: InChI=1S/C22H28N2O2S/c1-16-4-2-5-18(14-16)23-22(25)21-8-7-20(27-21)19-6-3-11-24(19)15-17-9-12-26-13-10-17/h2,4-5,7-8,14,17,19H,3,6,9-13,15H2,1H3,(H,23,25)
• InChIKey: CVQCULXBJXWMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-5-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(3-methylphenyl)-5-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(3-methylphenyl)-5-[1-(tetrahydro-2H-pyran-4-ylmethyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.506001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2020237
• LogD (pH = 7.4): 2.7429335
• Log P: 4.452621
• 摩尔折射率: 112.3541 cm^3
• 极化性: 42.54568 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: 3.7
• LOG S: -5.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5