3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide

• ChemBase编号: 381958
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: n1c(csc1CNC(=O)CCN1Cc2c(OC(C1)C)cccc2)c1ccccc1
• Canonical SMILES: O=C(CCN1CC(C)Oc2c(C1)cccc2)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2S/c1-17-14-26(15-19-9-5-6-10-21(19)28-17)12-11-22(27)24-13-23-25-20(16-29-23)18-7-3-2-4-8-18/h2-10,16-17H,11-15H2,1H3,(H,24,27)
• InChIKey: JBZDAJNVXWCFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide
• 别名: 3-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.737709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95700455
• LogD (pH = 7.4): 2.7308574
• Log P: 3.6232588
• 摩尔折射率: 114.9288 cm^3
• 极化性: 46.064495 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.52
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6