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

• ChemBase编号: 490463
• 分子式: C17H21N3O2S2
• 平均质量: 363.49754
• 单一同位素质量: 363.10751893
• SMILES: s1c(nnc1C)SCCCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H21N3O2S2/c1-12-19-20-17(24-12)23-10-4-8-18-16(21)14-7-9-22-15-6-3-2-5-13(15)11-14/h2-3,5-6,14H,4,7-11H2,1H3,(H,18,21)
• InChIKey: WMDZBEBOONZHRE-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}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.91393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3525565
• LogD (pH = 7.4): 2.3525589
• Log P: 2.3525589
• 摩尔折射率: 98.9993 cm^3
• 极化性: 37.58778 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: 3.02
• LOG S: -4.43
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6