N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-methylbenzamide

• ChemBase编号: 377459
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c12c(OC(CN(C1)CCNC(=O)c1ccc(cc1)C)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2ccc(cc2)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H28N2O3/c1-4-19-15-24(14-18-13-20(26-3)9-10-21(18)27-19)12-11-23-22(25)17-7-5-16(2)6-8-17/h5-10,13,19H,4,11-12,14-15H2,1-3H3,(H,23,25)
• InChIKey: RSHATLAZPOSSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-methylbenzamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-methylbenzamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.226273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2234812
• LogD (pH = 7.4): 3.6036944
• Log P: 3.7563312
• 摩尔折射率: 107.6062 cm^3
• 极化性: 41.396687 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -4.27
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4