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]methyl}piperidine-2-carboxylate

• ChemBase编号: 356474
• 分子式: C25H31N5O4S
• 平均质量: 497.60974
• 单一同位素质量: 497.2096755
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1Cc2c(OCC1)ccc(CN1C(C(=O)OC)CCCC1)c2
• Canonical SMILES: COC(=O)C1CCCCN1Cc1ccc2c(c1)CN(CCO2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C25H31N5O4S/c1-28-17-26-27-25(28)35-23-9-7-20(34-23)16-29-11-12-33-22-8-6-18(13-19(22)15-29)14-30-10-4-3-5-21(30)24(31)32-2/h6-9,13,17,21H,3-5,10-12,14-16H2,1-2H3
• InChIKey: ZSENUSAWISXVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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]methyl}piperidine-2-carboxylate
• IUPAC传统名: 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]methyl}piperidine-2-carboxylate
• 别名: 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]methyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1947951
• LogD (pH = 7.4): 2.9939442
• Log P: 3.1048076
• 摩尔折射率: 136.8605 cm^3
• 极化性: 52.29725 Å^3
• 极化表面积: 85.86 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: 9
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.68
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 7