7-(1,3-benzothiazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 398117
• 分子式: C24H20F2N2O2S
• 平均质量: 438.4896064
• 单一同位素质量: 438.12135533
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C2)Cc1cc(c(cc1)F)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(c(c1)F)F)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H20F2N2O2S/c1-29-21-12-16(24-27-20-4-2-3-5-22(20)31-24)11-17-14-28(8-9-30-23(17)21)13-15-6-7-18(25)19(26)10-15/h2-7,10-12H,8-9,13-14H2,1H3
• InChIKey: WEVMFHTWNCRAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(3,4-difluorobenzyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 5.76
• LOG S: -5.63

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0211926
• LogD (pH = 7.4): 5.5875154
• Log P: 5.6026483
• 摩尔折射率: 126.7758 cm^3
• 极化性: 46.140976 Å^3
• 极化表面积: 34.59 Å^2