7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 771581
• 分子式: C27H27N3O2S
• 平均质量: 457.58718
• 单一同位素质量: 457.18239812
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccc2c(c1)CCCN2C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C27H27N3O2S/c1-29-10-4-5-19-13-18(8-9-23(19)29)16-30-11-12-32-26-21(17-30)14-20(15-24(26)31)27-28-22-6-2-3-7-25(22)33-27/h2-3,6-9,13-15,31H,4-5,10-12,16-17H2,1H3
• InChIKey: KLPFHSCQAQGYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.314558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.31872
• LogD (pH = 7.4): 5.6362476
• Log P: 5.763851
• 摩尔折射率: 144.1999 cm^3
• 极化性: 52.6595 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.9
• LOG S: -6.34
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3