N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-5-(4-methoxyphenyl)furan-2-carboxamide

• ChemBase编号: 753322
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(oc(cc1)c1ccc(cc1)OC)C(=O)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C21H26N2O3/c1-25-16-8-6-14(7-9-16)19-12-13-20(26-19)21(24)23-18-11-10-17(18)22-15-4-2-3-5-15/h6-9,12-13,15,17-18,22H,2-5,10-11H2,1H3,(H,23,24)/t17-,18+/m1/s1
• InChIKey: METYPRVTNFXXJB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-5-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-5-(4-methoxyphenyl)furan-2-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-5-(4-methoxyphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.667139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17842492
• LogD (pH = 7.4): 0.6222131
• Log P: 3.032994
• 摩尔折射率: 99.9199 cm^3
• 极化性: 40.145763 Å^3
• 极化表面积: 63.5 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: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.33
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 6