N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]oxolane-3-carboxamide

• ChemBase编号: 385713
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: O1c2c(CN(CC1CCCC)CCNC(=O)C1COCC1)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)C2COCC2)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H30N2O3/c1-2-3-7-18-14-22(13-16-6-4-5-8-19(16)25-18)11-10-21-20(23)17-9-12-24-15-17/h4-6,8,17-18H,2-3,7,9-15H2,1H3,(H,21,23)
• InChIKey: YQTQFULRFZQOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]oxolane-3-carboxamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]oxolane-3-carboxamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.703558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63923085
• LogD (pH = 7.4): 2.2490072
• Log P: 2.5678885
• 摩尔折射率: 98.629 cm^3
• 极化性: 38.751312 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -2.52
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5