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

• ChemBase编号: 616255
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: C(C(=O)N1Cc2c(OCCC1)c(OC)ccc2)C1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C22H27N3O5/c1-28-19-5-2-4-17-14-25(8-3-10-30-21(17)19)20(26)12-18-22(27)23-7-9-24(18)13-16-6-11-29-15-16/h2,4-6,11,15,18H,3,7-10,12-14H2,1H3,(H,23,27)
• InChIKey: YSPHBCRVKDAJBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.451026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.105216645
• LogD (pH = 7.4): 0.62979543
• Log P: 0.64300716
• 摩尔折射率: 110.5289 cm^3
• 极化性: 42.75905 Å^3
• 极化表面积: 84.25 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: 1.95
• LOG S: -0.58
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4