1-{5-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-1-methyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 729274
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(cn(c(c1)CN1Cc2c(OCCC1)c(OC)ccc2)C)C(=O)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C19H24N2O3/c1-14(22)16-10-17(20(2)11-16)13-21-8-5-9-24-19-15(12-21)6-4-7-18(19)23-3/h4,6-7,10-11H,5,8-9,12-13H2,1-3H3
• InChIKey: BBHSQHGXUAVMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-1-methyl-1H-pyrrol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1-methylpyrrol-3-yl}ethanone
• 别名: 1-{5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]-1-methyl-1H-pyrrol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.89688
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82279027
• LogD (pH = 7.4): 1.9235122
• Log P: 1.9934168
• 摩尔折射率: 94.9719 cm^3
• 极化性: 36.323254 Å^3
• 极化表面积: 43.7 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.14
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4