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

• ChemBase编号: 518212
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N1C(CNCC1)(C)C)C
• Canonical SMILES: O=C(N1CCNCC1(C)C)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C20H30N4O3/c1-20(2)13-21-8-9-24(20)18(25)11-15-12-27-17-7-6-14(19(26)22(3)4)10-16(17)23(15)5/h6-7,10,15,21H,8-9,11-13H2,1-5H3
• InChIKey: LTPUZGHRRXFABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,2-dimethylpiperazin-1-yl)-2-oxoethyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[2-(2,2-dimethylpiperazin-1-yl)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(2,2-dimethylpiperazin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8738447
• LogD (pH = 7.4): -0.13952132
• Log P: 0.62648183
• 摩尔折射率: 105.7348 cm^3
• 极化性: 40.20658 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.36
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3