methyl 1-{[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 842668
• 分子式: C26H32N2O4S
• 平均质量: 468.60828
• 单一同位素质量: 468.20827851
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCC(C(=O)OC)CC2)c2c(sc1)CCCC2
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C26H32N2O4S/c1-31-26(30)19-8-10-27(11-9-19)15-18-6-7-23-20(14-18)16-28(12-13-32-23)25(29)22-17-33-24-5-3-2-4-21(22)24/h6-7,14,17,19H,2-5,8-13,15-16H2,1H3
• InChIKey: VBRJRWZCYAPXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[4-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-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): 1.9057099
• LogD (pH = 7.4): 3.6386805
• Log P: 4.1920524
• 摩尔折射率: 130.2564 cm^3
• 极化性: 49.667564 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.13
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4