N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide

• ChemBase编号: 591751
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)CCN1C(=O)COc2c1cccc2)C
• InChI: InChI=1S/C19H27N3O3/c1-19(9-11-20(2)13-19)14-21(3)17(23)8-10-22-15-6-4-5-7-16(15)25-12-18(22)24/h4-7H,8-14H2,1-3H3
• InChIKey: IJQCOFVQTHDEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5879107
• LogD (pH = 7.4): -0.9444764
• Log P: 0.5508321
• 摩尔折射率: 96.2528 cm^3
• 极化性: 37.424324 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.07
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5