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

• ChemBase编号: 386984
• 分子式: C28H36N2O4
• 平均质量: 464.59644
• 单一同位素质量: 464.26750764
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C28H36N2O4/c1-20-14-21(2)16-22(15-20)5-7-27(31)30-12-13-34-26-6-4-23(17-25(26)19-30)18-29-10-8-24(9-11-29)28(32)33-3/h4,6,14-17,24H,5,7-13,18-19H2,1-3H3
• InChIKey: HRFFJDSYYYMCFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9921315
• LogD (pH = 7.4): 3.7251065
• Log P: 4.2784934
• 摩尔折射率: 134.4651 cm^3
• 极化性: 51.942947 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.2
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6