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

• ChemBase编号: 516286
• 分子式: C26H36N2O5
• 平均质量: 456.57444
• 单一同位素质量: 456.26242226
• SMILES: c1(c(cc(cc1OC)CC(=O)NCCN1Cc2c(OC(C1)CCCC)cccc2)OC)OC
• Canonical SMILES: CCCCC1CN(CCNC(=O)Cc2cc(OC)c(c(c2)OC)OC)Cc2c(O1)cccc2
• InChI: InChI=1S/C26H36N2O5/c1-5-6-10-21-18-28(17-20-9-7-8-11-22(20)33-21)13-12-27-25(29)16-19-14-23(30-2)26(32-4)24(15-19)31-3/h7-9,11,14-15,21H,5-6,10,12-13,16-18H2,1-4H3,(H,27,29)
• InChIKey: WJLQAPHLOCYYOP-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]-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.387614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8019379
• LogD (pH = 7.4): 3.4407616
• Log P: 3.79687
• 摩尔折射率: 128.7448 cm^3
• 极化性: 50.412384 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.55
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6