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

• ChemBase编号: 364793
• 分子式: C26H30N4O2S
• 平均质量: 462.607
• 单一同位素质量: 462.20894722
• SMILES: n1c(csc1CN1Cc2c(OCC1)ccc(c2)CN1CC(C(=O)N)CCC1)c1ccccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H30N4O2S/c27-26(31)21-7-4-10-29(15-21)14-19-8-9-24-22(13-19)16-30(11-12-32-24)17-25-28-23(18-33-25)20-5-2-1-3-6-20/h1-3,5-6,8-9,13,18,21H,4,7,10-12,14-17H2,(H2,27,31)
• InChIKey: IAUXCVAXXVSNTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.053207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31574383
• LogD (pH = 7.4): 2.079875
• Log P: 3.4384267
• 摩尔折射率: 131.5999 cm^3
• 极化性: 52.383564 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.65
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 6