7-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 758530
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1ccc2c(c1)OCC(=O)N2)OC
• InChI: InChI=1S/C21H22N2O5/c1-26-15-4-6-18(27-2)16(10-15)14-7-8-23(11-14)21(25)13-3-5-17-19(9-13)28-12-20(24)22-17/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,22,24)
• InChIKey: UBDWFGVDGNQENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 7-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 7-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]carbonyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.363162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6418375
• LogD (pH = 7.4): 1.6417931
• Log P: 1.6418381
• 摩尔折射率: 104.7309 cm^3
• 极化性: 39.28642 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.44
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4