2-amino-4-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 790863
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCc1nc(sc1C(=O)NCC1COc2c(C1)cccc2OC)N
• InChI: InChI=1S/C17H21N3O3S/c1-3-12-15(24-17(18)20-12)16(21)19-8-10-7-11-5-4-6-13(22-2)14(11)23-9-10/h4-6,10H,3,7-9H2,1-2H3,(H2,18,20)(H,19,21)
• InChIKey: ZFIDYOGSUBMDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.357078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.154695
• LogD (pH = 7.4): 2.1567862
• Log P: 2.156813
• 摩尔折射率: 93.3529 cm^3
• 极化性: 35.16345 Å^3
• 极化表面积: 86.47 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: 2
• Log P: 2.18
• LOG S: -3.6
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 5