N-(1,3-benzothiazol-2-ylmethyl)-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 763633
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: n1c(sc2c1cccc2)CNC(=O)CCN1Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: O=C(NCc1nc2c(s1)cccc2)CCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C22H25N3O2S/c1-15-7-8-19-17(11-15)14-25(13-16(2)27-19)10-9-21(26)23-12-22-24-18-5-3-4-6-20(18)28-22/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,23,26)
• InChIKey: PWRMLKPATMNJAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.713213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8650364
• LogD (pH = 7.4): 2.636694
• Log P: 3.5850377
• 摩尔折射率: 111.0681 cm^3
• 极化性: 44.396095 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.25
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5