N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 439915
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C1(=O)N(CCNC(=O)C2Cc3c(OCC2)cccc3)CCCO1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H22N2O4/c20-16(18-7-9-19-8-3-10-23-17(19)21)14-6-11-22-15-5-2-1-4-13(15)12-14/h1-2,4-5,14H,3,6-12H2,(H,18,20)
• InChIKey: SHQQCKZSXGNBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.424709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.137343
• LogD (pH = 7.4): 1.1373432
• Log P: 1.1373432
• 摩尔折射率: 84.8019 cm^3
• 极化性: 32.945526 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.73
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4