N-{1-[7-(2,2-diphenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}furan-2-carboxamide

• ChemBase编号: 348983
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: c1(n2c(nn1)CCN(CC(c1ccccc1)c1ccccc1)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1)NC(=O)c1ccco1)C
• InChI: InChI=1S/C30H35N5O2/c1-22(2)20-26(31-30(36)27-14-9-19-37-27)29-33-32-28-15-16-34(17-18-35(28)29)21-25(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-14,19,22,25-26H,15-18,20-21H2,1-2H3,(H,31,36)
• InChIKey: QMRMFFKGONDDSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(2,2-diphenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}furan-2-carboxamide
• IUPAC传统名: N-{1-[7-(2,2-diphenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}furan-2-carboxamide
• 别名: N-{1-[7-(2,2-diphenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.983342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1830043
• LogD (pH = 7.4): 2.6828825
• Log P: 4.4650393
• 摩尔折射率: 147.1331 cm^3
• 极化性: 55.565193 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -6.01
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8