N-[3-({[2-(furan-2-ylmethyl)-3-hydroxypropyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 425793
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(Nc1cc(NC(=O)NCC(Cc2occc2)CO)ccc1)C1CCCC1
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C21H27N3O4/c25-14-15(11-19-9-4-10-28-19)13-22-21(27)24-18-8-3-7-17(12-18)23-20(26)16-5-1-2-6-16/h3-4,7-10,12,15-16,25H,1-2,5-6,11,13-14H2,(H,23,26)(H2,22,24,27)
• InChIKey: ZWRQMCMSYKAFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(furan-2-ylmethyl)-3-hydroxypropyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[2-(furan-2-ylmethyl)-3-hydroxypropyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[({[3-(2-furyl)-2-(hydroxymethyl)propyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.159998
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.3396237
• LogD (pH = 7.4): 2.339623
• Log P: 2.3396237
• 摩尔折射率: 108.7736 cm^3
• 极化性: 40.486008 Å^3
• 极化表面积: 103.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 3.11
• LOG S: -4.67
• 极化表面积: 103.6 Å^2
• 可自由旋转的化学键: 8