1-({4-[(2,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide

• ChemBase编号: 392853
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: c12CN(Cc3c(ccc(c3)C)C)CCOc1ccc(c2)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1cc(C)ccc1C
• InChI: InChI=1S/C25H33N3O2/c1-18-5-6-19(2)22(12-18)16-28-10-11-30-24-8-7-20(13-23(24)17-28)14-27-9-3-4-21(15-27)25(26)29/h5-8,12-13,21H,3-4,9-11,14-17H2,1-2H3,(H2,26,29)
• InChIKey: FPSVKFGZXQKSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(2,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({4-[(2,5-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide
• 别名: 1-{[4-(2,5-dimethylbenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.05321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4825672
• LogD (pH = 7.4): 1.8848507
• Log P: 3.7002344
• 摩尔折射率: 122.3827 cm^3
• 极化性: 47.19325 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -2.98
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5