[(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-(oxolan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

• ChemBase编号: 392667
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(c(onc1C)C)CN(Cc1nn2c(c1)CN(CC1OCCC1)CCC2)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cc2n(n1)CCCN(C2)CC1CCCO1
• InChI: InChI=1S/C20H31N5O2/c1-15-20(16(2)27-22-15)14-23(3)11-17-10-18-12-24(7-5-8-25(18)21-17)13-19-6-4-9-26-19/h10,19H,4-9,11-14H2,1-3H3
• InChIKey: OGEKMDDWDVPKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-(oxolan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-(oxolan-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• 别名: 1-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-{[5-(tetrahydro-2-furanylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6640742
• LogD (pH = 7.4): 0.5085843
• Log P: 1.0123463
• 摩尔折射率: 118.349 cm^3
• 极化性: 40.542877 Å^3
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.43
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 6