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

• ChemBase编号: 538273
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(nc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C19H22N2O5/c1-23-15-7-4-6-13-12-21(10-5-11-26-17(13)15)19(22)14-8-9-16(24-2)20-18(14)25-3/h4,6-9H,5,10-12H2,1-3H3
• InChIKey: KAXZKOHAQPVJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxypyridine-3-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-(2,6-dimethoxypyridine-3-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[(2,6-dimethoxypyridin-3-yl)carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2247007
• LogD (pH = 7.4): 2.2247038
• Log P: 2.2247038
• 摩尔折射率: 96.7617 cm^3
• 极化性: 36.771736 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.44
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 4