N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 552112
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)N1CCc3c(=O)[nH]cnc3CC1)cc2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)nc[nH]c2=O)Nc1ccc2c(c1)N(C)C(=O)C(O2)C
• InChI: InChI=1S/C19H21N5O4/c1-11-18(26)23(2)15-9-12(3-4-16(15)28-11)22-19(27)24-7-5-13-14(6-8-24)20-10-21-17(13)25/h3-4,9-11H,5-8H2,1-2H3,(H,22,27)(H,20,21,25)
• InChIKey: LUDMLLXXTQMVTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.37409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36317006
• LogD (pH = 7.4): -0.36716473
• Log P: -0.36310428
• 摩尔折射率: 103.2196 cm^3
• 极化性: 38.06352 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.54
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 1