(2,3-dihydro-1-benzofuran-2-ylmethyl)({[5-(furan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl})methylamine

• ChemBase编号: 683061
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c12n(nc(c1)CN(CC1Oc3c(C1)cccc3)C)CCCN(C2)Cc1cocc1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)Cc1cocc1)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C23H28N4O2/c1-25(16-22-11-19-5-2-3-6-23(19)29-22)14-20-12-21-15-26(8-4-9-27(21)24-20)13-18-7-10-28-17-18/h2-3,5-7,10,12,17,22H,4,8-9,11,13-16H2,1H3
• InChIKey: UKVCYVVLDIWPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[5-(furan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[5-(furan-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl})methylamine
• 别名: (2,3-dihydro-1-benzofuran-2-ylmethyl){[5-(3-furylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06268066
• LogD (pH = 7.4): 2.4701092
• Log P: 2.782231
• 摩尔折射率: 124.9565 cm^3
• 极化性: 43.708202 Å^3
• 极化表面积: 46.67 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.97
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 6