1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 755862
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)CCN2OCCCC2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C18H26N2O4/c1-22-16-7-4-6-15-14-19(9-5-12-23-18(15)16)17(21)8-11-20-10-2-3-13-24-20/h4,6-7H,2-3,5,8-14H2,1H3
• InChIKey: KYQQLYFSYOSKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 10-methoxy-5-[3-(1,2-oxazinan-2-yl)propanoyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86140907
• LogD (pH = 7.4): 0.8619954
• Log P: 0.8620029
• 摩尔折射率: 91.3163 cm^3
• 极化性: 35.759647 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 2.04
• LOG S: -3.38
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4