3-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 530173
• 分子式: C27H32N2O7
• 平均质量: 496.55218
• 单一同位素质量: 496.22095137
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1Cc2c(OCCC1)c(OC)ccc2)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCOc2c(C1)cccc2OC)c1ccccc1OC
• InChI: InChI=1S/C27H32N2O7/c1-33-15-13-29-24(31)17-27(26(29)32,20-9-4-5-10-21(20)34-2)16-23(30)28-12-7-14-36-25-19(18-28)8-6-11-22(25)35-3/h4-6,8-11H,7,12-18H2,1-3H3
• InChIKey: HJBAKJPXJHUINK-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]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.503405
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3206639
• LogD (pH = 7.4): 1.320664
• Log P: 1.320664
• 摩尔折射率: 132.1727 cm^3
• 极化性: 51.34225 Å^3
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.8
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 5