3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

• ChemBase编号: 600342
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: n1c(scc1CNC(=O)CCN1Cc2c(OC(C1)CC)ccc(c2)OC)c1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)NCc2csc(n2)c2ccccc2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C25H29N3O3S/c1-3-21-16-28(15-19-13-22(30-2)9-10-23(19)31-21)12-11-24(29)26-14-20-17-32-25(27-20)18-7-5-4-6-8-18/h4-10,13,17,21H,3,11-12,14-16H2,1-2H3,(H,26,29)
• InChIKey: XKLZFNYNIZFAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.106232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.469294
• LogD (pH = 7.4): 3.2385907
• Log P: 3.98811
• 摩尔折射率: 136.4042 cm^3
• 极化性: 49.738445 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 4.77
• LOG S: -5.63
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6