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

• ChemBase编号: 860019
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: n1nc(c(s1)CNC(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1snnc1C
• InChI: InChI=1S/C15H17N3O2S/c1-10-14(21-18-17-10)9-16-15(19)12-6-7-20-13-5-3-2-4-11(13)8-12/h2-5,12H,6-9H2,1H3,(H,16,19)
• InChIKey: CBFNIKXZCVYWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.578525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9610977
• LogD (pH = 7.4): 1.9610987
• Log P: 1.9610987
• 摩尔折射率: 81.2778 cm^3
• 极化性: 30.846313 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.25
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3