5-methyl-2-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-1,3-benzoxazole

• ChemBase编号: 631611
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCN(Cc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1oc2c(n1)cc(cc2)C
• InChI: InChI=1S/C19H25N5O/c1-3-7-23-8-6-20-18(23)14-22-9-11-24(12-10-22)19-21-16-13-15(2)4-5-17(16)25-19/h4-6,8,13H,3,7,9-12,14H2,1-2H3
• InChIKey: ABUIIMUHISIQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-1,3-benzoxazole
• IUPAC传统名: 5-methyl-2-{4-[(1-propylimidazol-2-yl)methyl]piperazin-1-yl}-1,3-benzoxazole
• 别名: 5-methyl-2-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4771993
• LogD (pH = 7.4): 3.2250845
• Log P: 3.2548761
• 摩尔折射率: 98.78 cm^3
• 极化性: 38.581123 Å^3
• 极化表面积: 50.33 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.83
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5