6-[(dimethylamino)methyl]-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 835098
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(N1CC(CN(C)C)COCC1)Nc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C19H25N3O4/c1-13-8-18(23)26-17-9-15(4-5-16(13)17)20-19(24)22-6-7-25-12-14(11-22)10-21(2)3/h4-5,8-9,14H,6-7,10-12H2,1-3H3,(H,20,24)
• InChIKey: RAFYOGNERKSEQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)methyl]-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-[(dimethylamino)methyl]-N-(4-methyl-2-oxochromen-7-yl)-1,4-oxazepane-4-carboxamide
• 别名: 6-[(dimethylamino)methyl]-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.038834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0078332
• LogD (pH = 7.4): -0.52910787
• Log P: 1.2882011
• 摩尔折射率: 100.8147 cm^3
• 极化性: 37.95199 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.82
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3