N-[2-(4-cycloheptylmorpholin-2-yl)ethyl]thiophene-3-carboxamide

• ChemBase编号: 724982
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: c1(C(=O)NCCC2CN(C3CCCCCC3)CCO2)cscc1
• Canonical SMILES: O=C(c1cscc1)NCCC1OCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H28N2O2S/c21-18(15-8-12-23-14-15)19-9-7-17-13-20(10-11-22-17)16-5-3-1-2-4-6-16/h8,12,14,16-17H,1-7,9-11,13H2,(H,19,21)
• InChIKey: BXUUAXLCLFEREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-cycloheptylmorpholin-2-yl)ethyl]thiophene-3-carboxamide
• IUPAC传统名: N-[2-(4-cycloheptylmorpholin-2-yl)ethyl]thiophene-3-carboxamide
• 别名: N-[2-(4-cycloheptylmorpholin-2-yl)ethyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.960973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.052551966
• LogD (pH = 7.4): 1.7881117
• Log P: 2.9917142
• 摩尔折射率: 94.3833 cm^3
• 极化性: 36.52994 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: 3.13
• LOG S: -4.33
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5