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

• ChemBase编号: 676048
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: s1c(nnc1C)SCCCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H21N3O3S2/c1-11-19-20-17(25-11)24-8-4-7-18-16(21)13-9-12-5-3-6-14(22-2)15(12)23-10-13/h3,5-6,13H,4,7-10H2,1-2H3,(H,18,21)
• InChIKey: NEFWTJHVVXGPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.722041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.906224
• LogD (pH = 7.4): 1.9062264
• Log P: 1.9062265
• 摩尔折射率: 100.7075 cm^3
• 极化性: 38.294758 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.06
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7