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

• ChemBase编号: 789020
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(N1Cc2c(OCCC1)c(OC)ccc2)Nc1c(nc(cc1)C)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Nc1ccc(nc1C)C
• InChI: InChI=1S/C19H23N3O3/c1-13-8-9-16(14(2)20-13)21-19(23)22-10-5-11-25-18-15(12-22)6-4-7-17(18)24-3/h4,6-9H,5,10-12H2,1-3H3,(H,21,23)
• InChIKey: XLKTXWYOZOICOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.524051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2007927
• LogD (pH = 7.4): 1.6567289
• Log P: 1.6673961
• 摩尔折射率: 96.8526 cm^3
• 极化性: 36.56344 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.94
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 2