3-[2-(3,3-diethylpyrrolidin-1-yl)-2-oxoethyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 363678
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N1CC(CC1)(CC)CC)C
• Canonical SMILES: CCC1(CC)CCN(C1)C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C22H33N3O3/c1-6-22(7-2)10-11-25(15-22)20(26)13-17-14-28-19-9-8-16(21(27)23(3)4)12-18(19)24(17)5/h8-9,12,17H,6-7,10-11,13-15H2,1-5H3
• InChIKey: BLHBVQKJGYBZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,3-diethylpyrrolidin-1-yl)-2-oxoethyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[2-(3,3-diethylpyrrolidin-1-yl)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(3,3-diethylpyrrolidin-1-yl)-2-oxoethyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.503165
• LogD (pH = 7.4): 2.503167
• Log P: 2.503167
• 摩尔折射率: 111.5351 cm^3
• 极化性: 42.354744 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.17
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5