N-(oxolan-2-ylmethyl)-4-({[3-(4H-1,2,4-triazol-4-yl)propyl]carbamoyl}amino)benzamide

• ChemBase编号: 723872
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1(cnnc1)CCCNC(=O)Nc1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCCCn1cnnc1
• InChI: InChI=1S/C18H24N6O3/c25-17(20-11-16-3-1-10-27-16)14-4-6-15(7-5-14)23-18(26)19-8-2-9-24-12-21-22-13-24/h4-7,12-13,16H,1-3,8-11H2,(H,20,25)(H2,19,23,26)
• InChIKey: CEOGDAPNAZOFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-4-({[3-(4H-1,2,4-triazol-4-yl)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-4-({[3-(1,2,4-triazol-4-yl)propyl]carbamoyl}amino)benzamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-4-[({[3-(4H-1,2,4-triazol-4-yl)propyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.39957747
• Log P: -0.3995729
• 摩尔折射率: 103.7463 cm^3
• 极化性: 37.62511 Å^3
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.981414
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.39985052

Provided by Chembridge

• Log P: -0.37
• LOG S: -2.91
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 3