N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxamide

• ChemBase编号: 613939
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(sc2=NCCn2c1C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1sc2=NCCn2c1C
• InChI: InChI=1S/C18H21N3O3S/c1-11-16(25-18-19-6-7-21(11)18)17(22)20-9-12-8-13-4-3-5-14(23-2)15(13)24-10-12/h3-5,12H,6-10H2,1-2H3,(H,20,22)
• InChIKey: PAZAYEFGRZWVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.880642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1277556
• LogD (pH = 7.4): 1.2129546
• Log P: 1.2141576
• 摩尔折射率: 99.8961 cm^3
• 极化性: 37.540886 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.96
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4