2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide

• ChemBase编号: 334797
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCC1CN(CC(=O)NCc2ccc(c(c2)OC)OC)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H32N2O4/c1-4-5-9-20-16-26(15-19-8-6-7-10-21(19)30-20)17-24(27)25-14-18-11-12-22(28-2)23(13-18)29-3/h6-8,10-13,20H,4-5,9,14-17H2,1-3H3,(H,25,27)
• InChIKey: LUJCHIFEAZCCPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• 别名: 2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(3,4-dimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.157519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3919628
• LogD (pH = 7.4): 3.6187344
• Log P: 3.7175286
• 摩尔折射率: 117.5822 cm^3
• 极化性: 46.049583 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.81
• LOG S: -3.88
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5