3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(3-ethoxypropyl)propanamide

• ChemBase编号: 315173
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCCCOCC
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCCOCC)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H34N2O3/c1-3-5-10-19-17-23(16-18-9-6-7-11-20(18)26-19)14-12-21(24)22-13-8-15-25-4-2/h6-7,9,11,19H,3-5,8,10,12-17H2,1-2H3,(H,22,24)
• InChIKey: ZEGSYEXAISEJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(3-ethoxypropyl)propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(3-ethoxypropyl)propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(3-ethoxypropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.81632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.028585816
• LogD (pH = 7.4): 1.7774196
• Log P: 2.9152029
• 摩尔折射率: 105.4001 cm^3
• 极化性: 41.322544 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.58
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7