1-({[2-(furan-2-ylmethoxy)phenyl]carbamoyl}amino)cyclopentane-1-carboxamide

• ChemBase编号: 503466
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)Nc1c(OCc2occc2)cccc1
• Canonical SMILES: O=C(NC1(CCCC1)C(=O)N)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C18H21N3O4/c19-16(22)18(9-3-4-10-18)21-17(23)20-14-7-1-2-8-15(14)25-12-13-6-5-11-24-13/h1-2,5-8,11H,3-4,9-10,12H2,(H2,19,22)(H2,20,21,23)
• InChIKey: NCYVHZOKITZNDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2-(furan-2-ylmethoxy)phenyl]carbamoyl}amino)cyclopentane-1-carboxamide
• IUPAC传统名: 1-({[2-(furan-2-ylmethoxy)phenyl]carbamoyl}amino)cyclopentane-1-carboxamide
• 别名: 1-[({[2-(2-furylmethoxy)phenyl]amino}carbonyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.911791
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9820248
• LogD (pH = 7.4): 1.9820123
• Log P: 1.9820249
• 摩尔折射率: 92.3209 cm^3
• 极化性: 35.047356 Å^3
• 极化表面积: 106.59 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: 3
• Log P: 1.48
• LOG S: -2.97
• 极化表面积: 106.59 Å^2
• 可自由旋转的化学键: 6