7-(1,3-benzothiazol-2-yl)-4-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 480655
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC1COCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H22N2O3S/c24-18-10-15(21-22-17-3-1-2-4-19(17)27-21)9-16-12-23(6-8-26-20(16)18)11-14-5-7-25-13-14/h1-4,9-10,14,24H,5-8,11-13H2
• InChIKey: DLAVXLVJHFGMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1,3-benzothiazol-2-yl)-4-(tetrahydrofuran-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.324402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3726056
• LogD (pH = 7.4): 3.0428305
• Log P: 3.2955043
• 摩尔折射率: 115.8418 cm^3
• 极化性: 42.669666 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.91
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3