6-(cyclopropylmethoxy)-4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 349340
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: N1(C(=O)CN(C(=O)CCc2c(onc2C)C)CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CC(OCC2CC2)CN(C(=O)C1)Cc1cccnc1)CCc1c(C)noc1C
• InChI: InChI=1S/C23H30N4O4/c1-16-21(17(2)31-25-16)7-8-22(28)27-13-20(30-15-18-5-6-18)12-26(23(29)14-27)11-19-4-3-9-24-10-19/h3-4,9-10,18,20H,5-8,11-15H2,1-2H3
• InChIKey: METRKODZTAQMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400797
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5661604
• LogD (pH = 7.4): 0.63747627
• Log P: 0.63848656
• 摩尔折射率: 115.608 cm^3
• 极化性: 44.165737 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.75
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 8