5-ethyl-N-(3-hydroxypropyl)-4-(pyrrolidin-1-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 687612
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: c1(oc(c(c1)CN1CCCC1)CC)C(=O)N(Cc1sccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1cc(c(o1)CC)CN1CCCC1)Cc1cccs1
• InChI: InChI=1S/C20H28N2O3S/c1-2-18-16(14-21-8-3-4-9-21)13-19(25-18)20(24)22(10-6-11-23)15-17-7-5-12-26-17/h5,7,12-13,23H,2-4,6,8-11,14-15H2,1H3
• InChIKey: RLALXTUTTLVXJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-(3-hydroxypropyl)-4-(pyrrolidin-1-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-(3-hydroxypropyl)-4-(pyrrolidin-1-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-(3-hydroxypropyl)-4-(pyrrolidin-1-ylmethyl)-N-(2-thienylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 15.932487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17226443
• LogD (pH = 7.4): 1.6007022
• Log P: 2.407975
• 摩尔折射率: 105.7383 cm^3
• 极化性: 39.88822 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.42
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 9