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

• ChemBase编号: 851185
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(Nc1ccc(C(=O)NCC2OCCC2)cc1)NCCc1nccnc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCCc1cnccn1
• InChI: InChI=1S/C19H23N5O3/c25-18(23-13-17-2-1-11-27-17)14-3-5-15(6-4-14)24-19(26)22-8-7-16-12-20-9-10-21-16/h3-6,9-10,12,17H,1-2,7-8,11,13H2,(H,23,25)(H2,22,24,26)
• InChIKey: TVMOPHMXAKQYHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.979651
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2016004
• LogD (pH = 7.4): 0.20160384
• Log P: 0.20160499
• 摩尔折射率: 101.2002 cm^3
• 极化性: 38.0247 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.12
• LOG S: -3.1
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 7