methyl 1-({4-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 545434
• 分子式: C27H31FN4O4
• 平均质量: 494.5578432
• 单一同位素质量: 494.23293371
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C27H31FN4O4/c1-35-27(34)19-8-10-31(11-9-19)16-18-2-5-24-20(14-18)17-32(12-13-36-24)26(33)7-6-25-29-22-4-3-21(28)15-23(22)30-25/h2-5,14-15,19H,6-13,16-17H2,1H3,(H,29,30)
• InChIKey: PIGAAFQPJTXGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-({4-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Log P: 2.5462213
• 摩尔折射率: 132.935 cm^3
• 极化性: 52.39302 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.90091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.022679036
• LogD (pH = 7.4): 1.9887561

Provided by Chembridge

• Log P: 1.97
• LOG S: -5.19
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1