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

• ChemBase编号: 721898
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: n1nc(sc1CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H19N3O3S/c1-10-18-19-14(23-10)6-7-17-16(20)12-8-11-4-3-5-13(21-2)15(11)22-9-12/h3-5,12H,6-9H2,1-2H3,(H,17,20)
• InChIKey: QQWOCOPAPMFBAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.702463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.870506
• LogD (pH = 7.4): 0.87050897
• Log P: 0.870509
• 摩尔折射率: 88.1107 cm^3
• 极化性: 33.379402 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.37
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5