5-[3-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-oxopropyl]-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 422157
• 分子式: C29H32N2O4
• 平均质量: 472.57538
• 单一同位素质量: 472.23620751
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H32N2O4/c1-34-25-9-4-8-24-20-31(16-5-17-35-28(24)25)27(33)13-15-29(14-12-26(32)30-29)19-21-10-11-22-6-2-3-7-23(22)18-21/h2-4,6-11,18H,5,12-17,19-20H2,1H3,(H,30,32)
• InChIKey: XSFRCIMJGICXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-oxopropyl]-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-[3-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-oxopropyl]-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• 别名: 5-[3-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-3-oxopropyl]-5-(2-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.152646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3481693
• LogD (pH = 7.4): 3.3481696
• Log P: 3.3481698
• 摩尔折射率: 135.2255 cm^3
• 极化性: 53.681644 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.02
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5