3-({[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 401516
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(CN(C)C)(C)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C21H34N4O3/c1-21(2,14-23(3)4)13-22-19(26)11-16-12-28-18-9-8-15(20(27)24(5)6)10-17(18)25(16)7/h8-10,16H,11-14H2,1-7H3,(H,22,26)
• InChIKey: MOVCRJHFNNRKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}-2-oxoethyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.49614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0391006
• LogD (pH = 7.4): -0.62153286
• Log P: 1.2918619
• 摩尔折射率: 112.6695 cm^3
• 极化性: 42.768726 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.58
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7