6-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 846498
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(=O)[nH]c(cc1)CN1Cc2c(OCCC1)c(OC)ccc2)C(=O)N
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1ccc(c(=O)[nH]1)C(=O)N
• InChI: InChI=1S/C18H21N3O4/c1-24-15-5-2-4-12-10-21(8-3-9-25-16(12)15)11-13-6-7-14(17(19)22)18(23)20-13/h2,4-7H,3,8-11H2,1H3,(H2,19,22)(H,20,23)
• InChIKey: IIAALKHTAYZTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.167087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4362005
• LogD (pH = 7.4): -0.15690182
• Log P: -0.041362964
• 摩尔折射率: 95.4668 cm^3
• 极化性: 35.80184 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.87
• 极化表面积: 97.65 Å^2
• 可自由旋转的化学键: 4