10-methoxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide

• ChemBase编号: 344710
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: n1c(NC(=O)N2Cc3c(OCCC2)c(OC)ccc3)snc1C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C15H18N4O3S/c1-10-16-14(23-18-10)17-15(20)19-7-4-8-22-13-11(9-19)5-3-6-12(13)21-2/h3,5-6H,4,7-9H2,1-2H3,(H,16,17,18,20)
• InChIKey: XPIGYRQAXVEGFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide
• IUPAC传统名: 10-methoxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxamide
• 别名: 10-methoxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-1,5-benzoxazocine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.225995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1443083
• LogD (pH = 7.4): 2.1436965
• Log P: 2.144322
• 摩尔折射率: 88.9459 cm^3
• 极化性: 32.708492 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.08
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 2