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

• ChemBase编号: 375057
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C16H19N3O2S/c1-3-17-16-18-10(2)14(22-16)15(20)19-12-8-11-6-4-5-7-13(11)21-9-12/h4-7,12H,3,8-9H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: OBIJNNLAWQJNGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.414376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.227516
• LogD (pH = 7.4): 2.2277033
• Log P: 2.2277057
• 摩尔折射率: 87.5648 cm^3
• 极化性: 32.621067 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.38
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4