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

• ChemBase编号: 726268
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12c(non1)ccc(c2)CN(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc2c(c1)non2)CCCn1cncc1
• InChI: InChI=1S/C19H20N6O/c1-3-17(12-20-6-1)14-25(9-2-8-24-10-7-21-15-24)13-16-4-5-18-19(11-16)23-26-22-18/h1,3-7,10-12,15H,2,8-9,13-14H2
• InChIKey: DAOPCCJGULSXCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5005836
• LogD (pH = 7.4): 0.73635453
• Log P: 1.7383527
• 摩尔折射率: 99.9391 cm^3
• 极化性: 38.72364 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.24
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 8