N-[2-(morpholin-4-ylmethyl)phenyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 374614
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: s1c(C(=O)Nc2c(CN3CCOCC3)cccc2)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C20H25N3O2S/c24-20(19-8-7-18(26-19)17-6-3-9-21-17)22-16-5-2-1-4-15(16)14-23-10-12-25-13-11-23/h1-2,4-5,7-8,17,21H,3,6,9-14H2,(H,22,24)
• InChIKey: LQVFZWYDYZLBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-ylmethyl)phenyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-ylmethyl)phenyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(4-morpholinylmethyl)phenyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.03997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0438573
• LogD (pH = 7.4): 0.8655202
• Log P: 2.8572612
• 摩尔折射率: 106.3419 cm^3
• 极化性: 40.46333 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 1.38
• LOG S: -3.08
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5