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

• ChemBase编号: 323247
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: O1c2c(CN(CC1CCCC)CCNC(=O)c1cc3c(OCO3)cc1)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)c2ccc3c(c2)OCO3)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H28N2O4/c1-2-3-7-19-15-25(14-18-6-4-5-8-20(18)29-19)12-11-24-23(26)17-9-10-21-22(13-17)28-16-27-21/h4-6,8-10,13,19H,2-3,7,11-12,14-16H2,1H3,(H,24,26)
• InChIKey: YXVDHQFNJGZCSU-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]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.602925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0815177
• LogD (pH = 7.4): 3.6436157
• Log P: 3.9129517
• 摩尔折射率: 111.0707 cm^3
• 极化性: 43.26246 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 4.89
• LOG S: -4.03
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5