6-(6-hydroxy-1,4-diazepane-1-carbonyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 827461
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: N1(c2cc(C(=O)N3CC(O)CNCC3)ccc2OCC1=O)C
• Canonical SMILES: OC1CNCCN(C1)C(=O)c1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C15H19N3O4/c1-17-12-6-10(2-3-13(12)22-9-14(17)20)15(21)18-5-4-16-7-11(19)8-18/h2-3,6,11,16,19H,4-5,7-9H2,1H3
• InChIKey: MULWVALOKJTXDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-hydroxy-1,4-diazepane-1-carbonyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-(6-hydroxy-1,4-diazepane-1-carbonyl)-4-methyl-2H-1,4-benzoxazin-3-one
• 别名: 6-[(6-hydroxy-1,4-diazepan-1-yl)carbonyl]-4-methyl-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 14.505632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6945915
• LogD (pH = 7.4): -1.9610868
• Log P: -1.2495909
• 摩尔折射率: 79.5307 cm^3
• 极化性: 30.51873 Å^3
• 极化表面积: 82.11 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: -1.06
• LOG S: -1.83
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 1