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

• ChemBase编号: 333105
• 分子式: C22H30N2O3S
• 平均质量: 402.5502
• 单一同位素质量: 402.19771383
• SMILES: c12c(OC(CN(C1)CCNC(=O)CCCc1sccc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)CCCc2cccs2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H30N2O3S/c1-3-18-16-24(15-17-14-19(26-2)9-10-21(17)27-18)12-11-23-22(25)8-4-6-20-7-5-13-28-20/h5,7,9-10,13-14,18H,3-4,6,8,11-12,15-16H2,1-2H3,(H,23,25)
• InChIKey: UHCJQINAAMXHIT-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-(thiophen-2-yl)butanamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(thiophen-2-yl)butanamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.5587225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4004846
• LogD (pH = 7.4): 3.8419564
• Log P: 4.025094
• 摩尔折射率: 112.8623 cm^3
• 极化性: 44.02524 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -4.15
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7