N-(4-methyl-2-oxo-2H-chromen-7-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 643552
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)Nc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)NC(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H21N5O3/c1-14-12-18(26)28-17-13-15(4-5-16(14)17)23-20(27)25-9-3-8-24(10-11-25)19-21-6-2-7-22-19/h2,4-7,12-13H,3,8-11H2,1H3,(H,23,27)
• InChIKey: KRUGRUSWKVIDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-2-oxo-2H-chromen-7-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(4-methyl-2-oxochromen-7-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(4-methyl-2-oxo-2H-chromen-7-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.046344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9855634
• LogD (pH = 7.4): 1.9877179
• Log P: 1.9877464
• 摩尔折射率: 107.188 cm^3
• 极化性: 39.16338 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.08
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 2