N-cyclohexyl-5-(pyrrolidin-1-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 558617
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: C(=O)(c1oc(cc1)CN1CCCC1)N(Cc1cscc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cscc1)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C21H28N2O2S/c24-21(20-9-8-19(25-20)15-22-11-4-5-12-22)23(14-17-10-13-26-16-17)18-6-2-1-3-7-18/h8-10,13,16,18H,1-7,11-12,14-15H2
• InChIKey: PVTRNSLMGGWARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-(pyrrolidin-1-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-cyclohexyl-5-(pyrrolidin-1-ylmethyl)-N-(thiophen-3-ylmethyl)furan-2-carboxamide
• 别名: N-cyclohexyl-5-(pyrrolidin-1-ylmethyl)-N-(3-thienylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5341662
• LogD (pH = 7.4): 3.2839122
• Log P: 3.902866
• 摩尔折射率: 106.0145 cm^3
• 极化性: 40.439926 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.24
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6