methyl 4-methoxy-3-({4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}amino)benzoate

• ChemBase编号: 827538
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)Nc1cc(C(=O)OC)ccc1OC)CC2
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCc2c(CC1)nc[nH]c2=O)OC
• InChI: InChI=1S/C18H20N4O5/c1-26-15-4-3-11(17(24)27-2)9-14(15)21-18(25)22-7-5-12-13(6-8-22)19-10-20-16(12)23/h3-4,9-10H,5-8H2,1-2H3,(H,21,25)(H,19,20,23)
• InChIKey: MSUZCRBMTWQFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methoxy-3-({4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}amino)benzoate
• IUPAC传统名: methyl 4-methoxy-3-{4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonylamino}benzoate
• 别名: methyl 4-methoxy-3-{[(4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 9.371949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26844287
• LogD (pH = 7.4): 0.26442096
• Log P: 0.26850298
• 摩尔折射率: 99.3312 cm^3
• 极化性: 36.510822 Å^3
• 极化表面积: 109.33 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: 6
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.65
• 极化表面积: 113.62 Å^2
• 可自由旋转的化学键: 4