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

• ChemBase编号: 425133
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(oc(=O)cc1C)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C19H21NO5/c1-12-10-16(21)25-13(2)17(12)19(22)20-8-5-9-24-18-14(11-20)6-4-7-15(18)23-3/h4,6-7,10H,5,8-9,11H2,1-3H3
• InChIKey: RAQVRTVUOUZPGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.5644853
• 摩尔折射率: 94.2468 cm^3
• 极化性: 35.67593 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5644838
• LogD (pH = 7.4): 1.5644852

Provided by Chembridge

• Log P: 1.86
• LOG S: -3.29
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0