N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]cyclopent-1-ene-1-carboxamide

• ChemBase编号: 323868
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c12c(OC(CN(C1)CCNC(=O)C1=CCCC1)C)ccc(c2)C
• Canonical SMILES: CC1CN(CCNC(=O)C2=CCCC2)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C19H26N2O2/c1-14-7-8-18-17(11-14)13-21(12-15(2)23-18)10-9-20-19(22)16-5-3-4-6-16/h5,7-8,11,15H,3-4,6,9-10,12-13H2,1-2H3,(H,20,22)
• InChIKey: UPVCMMVOKFFYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclopent-1-ene-1-carboxamide
• 别名: N-[2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.796989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.180379
• LogD (pH = 7.4): 2.7651958
• Log P: 3.0566268
• 摩尔折射率: 93.4256 cm^3
• 极化性: 35.90219 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4