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

• ChemBase编号: 486743
• 分子式: C20H27N3O3S2
• 平均质量: 421.57668
• 单一同位素质量: 421.14938374
• SMILES: c1(nc(cs1)C)SCC(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)CSc2scc(n2)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C20H27N3O3S2/c1-4-16-11-23(10-15-9-17(25-3)5-6-18(15)26-16)8-7-21-19(24)13-28-20-22-14(2)12-27-20/h5-6,9,12,16H,4,7-8,10-11,13H2,1-3H3,(H,21,24)
• InChIKey: RVOIIUNQOOLXCM-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-[(4-methyl-1,3-thiazol-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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.973954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5399823
• LogD (pH = 7.4): 2.7581477
• Log P: 2.8546064
• 摩尔折射率: 113.5731 cm^3
• 极化性: 44.320896 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -3.93
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6