N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 448834
• 分子式: C19H26N4O3S2
• 平均质量: 422.56474
• 单一同位素质量: 422.14463271
• SMILES: s1c(nnc1C)SCC(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)CSc2nnc(s2)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C19H26N4O3S2/c1-4-15-11-23(10-14-9-16(25-3)5-6-17(14)26-15)8-7-20-18(24)12-27-19-22-21-13(2)28-19/h5-6,9,15H,4,7-8,10-12H2,1-3H3,(H,20,24)
• InChIKey: ACOUOZIBUDBRNN-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]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.724676
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6531162
• LogD (pH = 7.4): 1.8671755
• Log P: 1.9625542
• 摩尔折射率: 113.5451 cm^3
• 极化性: 43.488384 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.74
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6