(2,3-dihydro-1-benzofuran-5-ylmethyl)[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 754133
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1cn(cc1)CCCN(Cc1cc2c(OCC2)cc1)Cc1ccncc1
• Canonical SMILES: n1ccc(cc1)CN(Cc1ccc2c(c1)CCO2)CCCn1cncc1
• InChI: InChI=1S/C21H24N4O/c1(10-24-12-9-23-17-24)11-25(15-18-4-7-22-8-5-18)16-19-2-3-21-20(14-19)6-13-26-21/h2-5,7-9,12,14,17H,1,6,10-11,13,15-16H2
• InChIKey: ZITUYGKQVBNNGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-5-ylmethyl)[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-5-ylmethyl)[3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• 别名: (2,3-dihydro-1-benzofuran-5-ylmethyl)[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2030218
• LogD (pH = 7.4): 0.99771476
• Log P: 2.2705472
• 摩尔折射率: 103.6351 cm^3
• 极化性: 39.63906 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -1.61
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8