3-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one

• ChemBase编号: 665223
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: C(C(=O)N1Cc2c(OCCC1)c(OC)ccc2)C1N(Cc2ncccc2)CCNC1=O
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CC1C(=O)NCCN1Cc1ccccn1
• InChI: InChI=1S/C23H28N4O4/c1-30-20-8-4-6-17-15-27(11-5-13-31-22(17)20)21(28)14-19-23(29)25-10-12-26(19)16-18-7-2-3-9-24-18/h2-4,6-9,19H,5,10-16H2,1H3,(H,25,29)
• InChIKey: SKHZVLKADPIZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
• 别名: 3-[2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-oxoethyl]-4-(2-pyridinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.629444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.196482
• LogD (pH = 7.4): 0.36394754
• Log P: 0.36656108
• 摩尔折射率: 115.3364 cm^3
• 极化性: 44.972393 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4