2-[4-(dimethylamino)phenyl]-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)ethan-1-one

• ChemBase编号: 380811
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H26N2O3/c1-22(2)18-10-8-16(9-11-18)14-20(24)23-12-5-13-26-21-17(15-23)6-4-7-19(21)25-3/h4,6-11H,5,12-15H2,1-3H3
• InChIKey: RDDMPKASYIYAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)ethanone
• 别名: 4-[2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-oxoethyl]-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5627027
• LogD (pH = 7.4): 2.6556885
• Log P: 2.657013
• 摩尔折射率: 103.8452 cm^3
• 极化性: 39.46231 Å^3
• 极化表面积: 42.01 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.63
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4