N-(1,3-benzothiazol-2-ylmethyl)-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methylacetamide

• ChemBase编号: 701121
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: c1(nc2c(s1)cccc2)CN(C(=O)CN1Cc2c(OC(C1)C)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C22H25N3O3S/c1-15-11-25(12-16-8-9-17(27-3)10-19(16)28-15)14-22(26)24(2)13-21-23-18-6-4-5-7-20(18)29-21/h4-10,15H,11-14H2,1-3H3
• InChIKey: CTPGJHXBLPCOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methylacetamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3771896
• LogD (pH = 7.4): 2.8880043
• Log P: 2.9006085
• 摩尔折射率: 112.6874 cm^3
• 极化性: 45.144135 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -2.81
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4