6-(2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 856713
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1c2c(OCC1=O)ccc(CC(=O)N1CCC(CN(C)C)(O)CCC1)c2
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Cc1ccc2c(c1)NC(=O)CO2)C
• InChI: InChI=1S/C19H27N3O4/c1-21(2)13-19(25)6-3-8-22(9-7-19)18(24)11-14-4-5-16-15(10-14)20-17(23)12-26-16/h4-5,10,25H,3,6-9,11-13H2,1-2H3,(H,20,23)
• InChIKey: LLFLYZWPMLQLTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-(2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-oxoethyl)-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-(2-{4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}-2-oxoethyl)-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.594884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4649582
• LogD (pH = 7.4): -1.9562101
• Log P: -0.18939276
• 摩尔折射率: 100.0259 cm^3
• 极化性: 38.060555 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.68
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4