3-{2-[6-methoxy-3-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 315852
• 分子式: C21H22N4O5
• 平均质量: 410.42318
• 单一同位素质量: 410.15901982
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CC(=O)N(CC(C1)OC)Cc1cnccc1
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1cccnc1)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C21H22N4O5/c1-29-16-11-23(10-15-5-4-8-22-9-15)19(26)13-24(12-16)20(27)14-25-17-6-2-3-7-18(17)30-21(25)28/h2-9,16H,10-14H2,1H3
• InChIKey: ZPVOHNAMDHQYEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[6-methoxy-3-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-[6-methoxy-3-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• 别名: 3-{2-[6-methoxy-3-oxo-4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 15.076816
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.29172665
• LogD (pH = 7.4): -0.22046398
• Log P: -0.21945435
• 摩尔折射率: 105.9809 cm^3
• 极化性: 41.02757 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -0.32
• 极化表面积: 97.88 Å^2
• 可自由旋转的化学键: 4