3-methyl-1-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]butan-1-ol

• ChemBase编号: 450015
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1Cc2cc(C(CC(C)C)O)ccc2OCC1
• Canonical SMILES: CC(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc(o1)Sc1nncn1C)O)C
• InChI: InChI=1S/C22H28N4O3S/c1-15(2)10-19(27)16-4-6-20-17(11-16)12-26(8-9-28-20)13-18-5-7-21(29-18)30-22-24-23-14-25(22)3/h4-7,11,14-15,19,27H,8-10,12-13H2,1-3H3
• InChIKey: AJJZTMQTLYKVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]butan-1-ol
• IUPAC传统名: 3-methyl-1-[4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]butan-1-ol
• 别名: 3-methyl-1-[4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-butanol

理论计算性质

JChem

• Acid pKa: 14.459426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3589556
• LogD (pH = 7.4): 3.3313053
• Log P: 3.3805463
• 摩尔折射率: 120.4851 cm^3
• 极化性: 45.811176 Å^3
• 极化表面积: 76.55 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: 7
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.08
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 6