2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 328015
• 分子式: C24H27N3O2S2
• 平均质量: 453.62008
• 单一同位素质量: 453.15446912
• SMILES: n1c2c(sc1CNC(=O)CN1Cc3c(OC(c4cscc4)C1)ccc(c3)C)CCCC2
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1cscc1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C24H27N3O2S2/c1-16-6-7-20-18(10-16)12-27(13-21(29-20)17-8-9-30-15-17)14-23(28)25-11-24-26-19-4-2-3-5-22(19)31-24/h6-10,15,21H,2-5,11-14H2,1H3,(H,25,28)
• InChIKey: CVROIUKBZSTYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: 2-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.107337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.693163
• LogD (pH = 7.4): 4.4466248
• Log P: 4.4733086
• 摩尔折射率: 124.4727 cm^3
• 极化性: 47.91323 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: 4.86
• LOG S: -6.22
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5