methyl 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetate

• ChemBase编号: 837826
• 分子式: C19H18N2O4S
• 平均质量: 370.42222
• 单一同位素质量: 370.09872807
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC(=O)OC
• Canonical SMILES: COC(=O)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H18N2O4S/c1-24-17(23)11-21-6-7-25-18-13(10-21)8-12(9-15(18)22)19-20-14-4-2-3-5-16(14)26-19/h2-5,8-9,22H,6-7,10-11H2,1H3
• InChIKey: CFLBXAZYDXFSQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.312065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.027499
• LogD (pH = 7.4): 3.0649338
• Log P: 3.0707545
• 摩尔折射率: 108.1018 cm^3
• 极化性: 39.7834 Å^3
• 极化表面积: 71.89 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: 3.73
• LOG S: -4.08
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4