(2,1,3-benzoxadiazol-4-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 597501
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c12c(CN(CC3OCCC3)CC3CCN(CC3)CCOC)cccc1non2
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc2c1non2)CC1CCCO1
• InChI: InChI=1S/C21H32N4O3/c1-26-13-11-24-9-7-17(8-10-24)14-25(16-19-5-3-12-27-19)15-18-4-2-6-20-21(18)23-28-22-20/h2,4,6,17,19H,3,5,7-16H2,1H3
• InChIKey: JDFKQNIKKHBFKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.5106397
• LogD (pH = 7.4): -1.7172519
• Log P: 2.1236856
• 摩尔折射率: 110.2448 cm^3
• 极化性: 43.570934 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.99
• LOG S: 0.4
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 8