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

• ChemBase编号: 729881
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c12c(CN(CC3OCCC3)CC3CCN(C4Cc5c(C4)cccc5)CC3)cccc1non2
• Canonical SMILES: C1COC(C1)CN(Cc1cccc2c1non2)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H34N4O2/c1-2-6-22-16-24(15-21(22)5-1)31-12-10-20(11-13-31)17-30(19-25-8-4-14-32-25)18-23-7-3-9-26-27(23)29-33-28-26/h1-3,5-7,9,20,24-25H,4,8,10-19H2
• InChIKey: UWTGDAOLJXFMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-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-4-ylmethyl)({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (2,1,3-benzoxadiazol-4-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): -2.3841538
• LogD (pH = 7.4): 0.13990659
• Log P: 4.283451
• 摩尔折射率: 131.5487 cm^3
• 极化性: 51.608227 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: -2.46
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7