N-(oxolan-2-ylmethyl)-4-[({2-[(pyridin-3-yl)amino]ethyl}carbamoyl)amino]benzamide

• ChemBase编号: 525751
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C(=O)(Nc1ccc(C(=O)NCC2OCCC2)cc1)NCCNc1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCCNc1cccnc1
• InChI: InChI=1S/C20H25N5O3/c26-19(24-14-18-4-2-12-28-18)15-5-7-16(8-6-15)25-20(27)23-11-10-22-17-3-1-9-21-13-17/h1,3,5-9,13,18,22H,2,4,10-12,14H2,(H,24,26)(H2,23,25,27)
• InChIKey: OHFHMQORXXONHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-4-[({2-[(pyridin-3-yl)amino]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-4-({[2-(pyridin-3-ylamino)ethyl]carbamoyl}amino)benzamide
• 别名: 4-[({[2-(pyridin-3-ylamino)ethyl]amino}carbonyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.974751
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.37444642
• LogD (pH = 7.4): 0.6454386
• Log P: 0.6508187
• 摩尔折射率: 108.8501 cm^3
• 极化性: 40.049202 Å^3
• 极化表面积: 104.38 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: -0.4
• LOG S: -2.96
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 8