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

• ChemBase编号: 790320
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCC1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C18H23N3O3S/c1-4-19-18-21-11(2)16(25-18)17(22)20-9-12-8-13-6-5-7-14(23-3)15(13)24-10-12/h5-7,12H,4,8-10H2,1-3H3,(H,19,21)(H,20,22)
• InChIKey: KDPUBMNRNBAVQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.342581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1145973
• LogD (pH = 7.4): 2.1147866
• Log P: 2.114789
• 摩尔折射率: 98.968 cm^3
• 极化性: 36.99627 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.87
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6