2-butyl-5-[4-(pyridin-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-benzoxazole

• ChemBase编号: 825537
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCCC)C(c2c(nc[nH]2)CC1)c1ccncc1
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCc2c(C1c1ccncc1)[nH]cn2
• InChI: InChI=1S/C23H23N5O2/c1-2-3-4-20-27-18-13-16(5-6-19(18)30-20)23(29)28-12-9-17-21(26-14-25-17)22(28)15-7-10-24-11-8-15/h5-8,10-11,13-14,22H,2-4,9,12H2,1H3,(H,25,26)
• InChIKey: VHIIZEFISYPIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-5-[4-(pyridin-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-benzoxazole
• IUPAC传统名: 2-butyl-5-[4-(pyridin-4-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-benzoxazole
• 别名: 5-[(2-butyl-1,3-benzoxazol-5-yl)carbonyl]-4-(4-pyridinyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.118493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8113332
• LogD (pH = 7.4): 2.4712758
• Log P: 2.4928796
• 摩尔折射率: 112.1671 cm^3
• 极化性: 43.835617 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.77
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3