2-methyl-1-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-phenoxypropan-1-one

• ChemBase编号: 629753
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c1(nn2c(c1)CN(C(=O)C(Oc1ccccc1)(C)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(C(Oc1ccccc1)(C)C)N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H28N4O4/c1-22(2,30-18-7-4-3-5-8-18)21(28)25-9-6-10-26-17(16-25)15-19(23-26)20(27)24-11-13-29-14-12-24/h3-5,7-8,15H,6,9-14,16H2,1-2H3
• InChIKey: QWLVMFLTVRNWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-phenoxypropan-1-one
• IUPAC传统名: 2-methyl-1-[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-phenoxypropan-1-one
• 别名: 5-(2-methyl-2-phenoxypropanoyl)-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.361608
• LogD (pH = 7.4): 1.3616089
• Log P: 1.3616089
• 摩尔折射率: 123.2928 cm^3
• 极化性: 42.82676 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.73
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4