3-[(3-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-oxopropyl)(methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 638480
• 分子式: C25H38N2O5S
• 平均质量: 478.64462
• 单一同位素质量: 478.25014333
• SMILES: S1(=O)(=O)CC(N(CCC(=O)N2Cc3cc(C(C4CCCCC4)OC)ccc3OCC2)C)CC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)CCN(C1CCS(=O)(=O)C1)C)C1CCCCC1
• InChI: InChI=1S/C25H38N2O5S/c1-26(22-11-15-33(29,30)18-22)12-10-24(28)27-13-14-32-23-9-8-20(16-21(23)17-27)25(31-2)19-6-4-3-5-7-19/h8-9,16,19,22,25H,3-7,10-15,17-18H2,1-2H3
• InChIKey: OACBOIQJPRXQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-oxopropyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(3-{7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-oxopropyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: N-{3-[7-[cyclohexyl(methoxy)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-3-oxopropyl}-N-methyltetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.195298
• LogD (pH = 7.4): 1.6045141
• Log P: 1.7707627
• 摩尔折射率: 129.0278 cm^3
• 极化性: 51.414787 Å^3
• 极化表面积: 76.15 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: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.1
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6