6-(benzyloxy)-4-(1-ethyl-1H-pyrazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 622943
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccccc2)CCCN2C(=O)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)CCCN1CCCC1=O
• InChI: InChI=1S/C25H33N5O4/c1-2-30-15-21(14-26-30)25(33)29-17-22(34-19-20-8-4-3-5-9-20)16-28(24(32)18-29)13-7-12-27-11-6-10-23(27)31/h3-5,8-9,14-15,22H,2,6-7,10-13,16-19H2,1H3
• InChIKey: GVSHNRPSTMQTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-(1-ethyl-1H-pyrazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-(1-ethylpyrazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.43544
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2725275
• LogD (pH = 7.4): 0.2725402
• Log P: 0.2725404
• 摩尔折射率: 139.6903 cm^3
• 极化性: 48.800465 Å^3
• 极化表面积: 87.98 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: 0
• Log P: 2.53
• LOG S: -1.79
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 8