(2,1,3-benzoxadiazol-5-ylmethyl)({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 858259
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c12c(non1)ccc(c2)CN(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccc2c(c1)non2)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H34N4O2/c1-2-5-23-16-24(15-22(23)4-1)31-11-9-20(10-12-31)17-30(19-25-6-3-13-32-25)18-21-7-8-26-27(14-21)29-33-28-26/h1-2,4-5,7-8,14,20,24-25H,3,6,9-13,15-19H2
• InChIKey: KRGMMZFWWJRCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl){[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2779536
• LogD (pH = 7.4): 0.37595105
• Log P: 4.283451
• 摩尔折射率: 131.5487 cm^3
• 极化性: 51.607105 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.67
• LOG S: -2.63
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7