N-(2-methyl-1-benzofuran-7-yl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 737571
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1c2oc(cc2ccc1)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Nc1cccc2c1oc(c2)C
• InChI: InChI=1S/C19H23N5O2/c1-14-12-15-4-3-5-16(18(15)26-14)21-19(25)24-10-8-23(9-11-24)13-17-20-6-7-22(17)2/h3-7,12H,8-11,13H2,1-2H3,(H,21,25)
• InChIKey: UALZPYDFAWOHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-benzofuran-7-yl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2-methyl-1-benzofuran-7-yl)-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
• 别名: N-(2-methyl-1-benzofuran-7-yl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.84
• LOG S: -3.35
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 101.2231 cm^3
• 极化性: 38.81603 Å^3
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.462647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8319412
• LogD (pH = 7.4): 1.4125372
• Log P: 1.4334127