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

• ChemBase编号: 653632
• 分子式: C25H32N2O4S
• 平均质量: 456.59758
• 单一同位素质量: 456.20827851
• SMILES: N1(C(=O)CCCc2sccc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C25H32N2O4S/c1-30-25(29)20-9-11-26(12-10-20)17-19-7-8-23-21(16-19)18-27(13-14-31-23)24(28)6-2-4-22-5-3-15-32-22/h3,5,7-8,15-16,20H,2,4,6,9-14,17-18H2,1H3
• InChIKey: PMPUNWALDDWCHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[4-(thiophen-2-yl)butanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[4-(thiophen-2-yl)butanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-({4-[4-(2-thienyl)butanoyl]-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): 1.3227386
• LogD (pH = 7.4): 3.0557137
• Log P: 3.6091008
• 摩尔折射率: 126.0276 cm^3
• 极化性: 48.916584 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.38
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7