N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 495488
• 分子式: C16H19N3O2S2
• 平均质量: 349.47096
• 单一同位素质量: 349.09186886
• SMILES: s1c(nnc1C)SCCCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H19N3O2S2/c1-11-18-19-16(23-11)22-8-4-7-17-15(20)13-9-12-5-2-3-6-14(12)21-10-13/h2-3,5-6,13H,4,7-10H2,1H3,(H,17,20)
• InChIKey: PTWRYRWQXJWGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.80282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0638952
• LogD (pH = 7.4): 2.0638976
• Log P: 2.0638978
• 摩尔折射率: 94.2443 cm^3
• 极化性: 35.752773 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 2.63
• LOG S: -3.99
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6