N-[2-(azepan-1-yl)ethyl]-N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

• ChemBase编号: 389908
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1c2c(OCC1=O)ccc(CC(=O)N(CCN1CCCCCC1)C)c2
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C19H27N3O3/c1-21(10-11-22-8-4-2-3-5-9-22)19(24)13-15-6-7-17-16(12-15)20-18(23)14-25-17/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,20,23)
• InChIKey: KFAWCKFAAQBNJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-methyl-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetamide
• 别名: N-(2-azepan-1-ylethyl)-N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.595289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8875369
• LogD (pH = 7.4): -0.3274647
• Log P: 1.346351
• 摩尔折射率: 98.5104 cm^3
• 极化性: 37.421257 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5