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

• ChemBase编号: 496614
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: O1c2c(CN(CC1CCCC)CCNC(=O)C1CC=CCC1)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)C2CCC=CC2)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H32N2O2/c1-2-3-12-20-17-24(16-19-11-7-8-13-21(19)26-20)15-14-23-22(25)18-9-5-4-6-10-18/h4-5,7-8,11,13,18,20H,2-3,6,9-10,12,14-17H2,1H3,(H,23,25)
• InChIKey: VSQIJQBEUSGXNP-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]cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-3-ene-1-carboxamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.8860655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2584665
• LogD (pH = 7.4): 3.868243
• Log P: 4.1871243
• 摩尔折射率: 106.9521 cm^3
• 极化性: 41.51322 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -4.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5