N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1-benzoxepine-4-carboxamide

• ChemBase编号: 453764
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c1(nc(sc1C)C)C(N(C(=O)C1=Cc2c(OC=C1)cccc2)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)C1=Cc2ccccc2OC=C1)C)C)C
• InChI: InChI=1S/C19H20N2O2S/c1-12(18-13(2)24-14(3)20-18)21(4)19(22)16-9-10-23-17-8-6-5-7-15(17)11-16/h5-12H,1-4H3
• InChIKey: MBTTUTKTMBHVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1-benzoxepine-4-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3519647
• LogD (pH = 7.4): 3.3552072
• Log P: 3.3552487
• 摩尔折射率: 97.147 cm^3
• 极化性: 36.689472 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.79
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3