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

• ChemBase编号: 349139
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: c12CN(Cc3cc(c(cc3C)C)C)CCOc1ccc(c2)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C26H35N3O2/c1-18-11-20(3)23(12-19(18)2)16-29-9-10-31-25-7-6-21(13-24(25)17-29)14-28-8-4-5-22(15-28)26(27)30/h6-7,11-13,22H,4-5,8-10,14-17H2,1-3H3,(H2,27,30)
• InChIKey: PXFWZSLMAHNQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(2,4,5-trimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({4-[(2,4,5-trimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-3-carboxamide
• 别名: 1-{[4-(2,4,5-trimethylbenzyl)-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): -0.9512682
• LogD (pH = 7.4): 2.4112728
• Log P: 4.213656
• 摩尔折射率: 127.4239 cm^3
• 极化性: 48.95892 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: 4.63
• LOG S: -3.38
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5