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

• ChemBase编号: 628026
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: n1c(scc1CNC(=O)CCN1Cc2c(OC(C1)CC)ccc(c2)OC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)NCc2csc(n2)Cc2ccccc2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C26H31N3O3S/c1-3-22-17-29(16-20-14-23(31-2)9-10-24(20)32-22)12-11-25(30)27-15-21-18-33-26(28-21)13-19-7-5-4-6-8-19/h4-10,14,18,22H,3,11-13,15-17H2,1-2H3,(H,27,30)
• InChIKey: SBLGBVZTDISGFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.015099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3994031
• LogD (pH = 7.4): 3.1690993
• Log P: 3.9207444
• 摩尔折射率: 130.4652 cm^3
• 极化性: 50.816704 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.74
• LOG S: -5.78
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7