7-(1-benzothiophen-3-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 548340
• 分子式: C23H21N3O3S
• 平均质量: 419.49614
• 单一同位素质量: 419.13036255
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)Cc2cnc(nc2)OC)csc2c1cccc2
• Canonical SMILES: COc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C23H21N3O3S/c1-28-23-24-10-15(11-25-23)12-26-6-7-29-22-17(13-26)8-16(9-20(22)27)19-14-30-21-5-3-2-4-18(19)21/h2-5,8-11,14,27H,6-7,12-13H2,1H3
• InChIKey: MXRGXBMSZZADOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.599554
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4360423
• LogD (pH = 7.4): 4.1035466
• Log P: 4.1272087
• 摩尔折射率: 117.2382 cm^3
• 极化性: 47.220192 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.67
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4