1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 612260
• 分子式: C23H24N2O4S
• 平均质量: 424.51266
• 单一同位素质量: 424.14567826
• SMILES: c12c(c(cc(c2)c2cc(OC)ccc2)OC)OCCN(C(=O)Cc2nc(sc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1csc(n1)C)c1cccc(c1)OC
• InChI: InChI=1S/C23H24N2O4S/c1-15-24-19(14-30-15)12-22(26)25-7-8-29-23-18(13-25)9-17(11-21(23)28-3)16-5-4-6-20(10-16)27-2/h4-6,9-11,14H,7-8,12-13H2,1-3H3
• InChIKey: DKVQNHOHAFERIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 9-methoxy-7-(3-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.144914
• LogD (pH = 7.4): 3.146254
• Log P: 3.1462712
• 摩尔折射率: 115.4277 cm^3
• 极化性: 45.79062 Å^3
• 极化表面积: 60.89 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: 3.06
• LOG S: -4.42
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 3