4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 853129
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)cc(=O)[nH]c(c1)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C18H20N2O4/c1-12-9-14(10-16(21)19-12)18(22)20-7-4-8-24-17-13(11-20)5-3-6-15(17)23-2/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,19,21)
• InChIKey: AIDLFWROWDLYNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-6-methyl-1H-pyridin-2-one
• 别名: 4-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.966883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5919609
• LogD (pH = 7.4): 0.5918591
• Log P: 0.5919634
• 摩尔折射率: 91.9146 cm^3
• 极化性: 34.27261 Å^3
• 极化表面积: 67.87 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: 0.89
• LOG S: -2.35
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 2