methyl 1-({4-[2-(dimethylamino)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 336331
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C26H33N3O4/c1-27(2)23-7-5-4-6-22(23)25(30)29-14-15-33-24-9-8-19(16-21(24)18-29)17-28-12-10-20(11-13-28)26(31)32-3/h4-9,16,20H,10-15,17-18H2,1-3H3
• InChIKey: YFUUQNSAMSENCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64828825
• LogD (pH = 7.4): 2.3815846
• Log P: 2.9349604
• 摩尔折射率: 130.1589 cm^3
• 极化性: 49.338787 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 3.16
• LOG S: -4.07
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4