N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-propyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 366012
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(c(nns1)CCC)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCCc1nnsc1C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O2S/c1-2-5-13-15(22-19-18-13)16(20)17-9-11-8-12-6-3-4-7-14(12)21-10-11/h3-4,6-7,11H,2,5,8-10H2,1H3,(H,17,20)
• InChIKey: LQYSAVUQVIXVBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.446937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8336692
• LogD (pH = 7.4): 2.8333285
• Log P: 2.8336737
• 摩尔折射率: 86.4066 cm^3
• 极化性: 32.48995 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 3.3
• LOG S: -4.33
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5