N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 486069
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: n1(c(nnc1)SCCNC(=O)CN1Cc2c(OC(C1)c1ccccc1)cccc2)C
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCCSc1nncn1C
• InChI: InChI=1S/C22H25N5O2S/c1-26-16-24-25-22(26)30-12-11-23-21(28)15-27-13-18-9-5-6-10-19(18)29-20(14-27)17-7-3-2-4-8-17/h2-10,16,20H,11-15H2,1H3,(H,23,28)
• InChIKey: HKADDUMNWPCMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.091987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1437067
• LogD (pH = 7.4): 2.2014961
• Log P: 2.2636602
• 摩尔折射率: 120.7733 cm^3
• 极化性: 45.850376 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.07
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7