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

• ChemBase编号: 616262
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(c(nc(s1)NC)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CNc1nc(c(s1)C(=O)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C16H19N3O2S/c1-10-14(22-16(17-2)19-10)15(20)18-8-11-7-12-5-3-4-6-13(12)21-9-11/h3-6,11H,7-9H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: GFNBSFAFOLIFNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.379648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9154528
• LogD (pH = 7.4): 1.9156499
• Log P: 1.9156524
• 摩尔折射率: 87.7562 cm^3
• 极化性: 32.621258 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: 2.02
• LOG S: -3.24
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4