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

• ChemBase编号: 817805
• 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)NCC1(CCC1)CCC)C
• Canonical SMILES: CCCC1(CCC1)CNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C22H33N3O3/c1-5-9-22(10-6-11-22)15-23-20(26)13-17-14-28-19-8-7-16(21(27)24(2)3)12-18(19)25(17)4/h7-8,12,17H,5-6,9-11,13-15H2,1-4H3,(H,23,26)
• InChIKey: JYXIMYXAOQCMOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.450334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7338648
• LogD (pH = 7.4): 2.7338665
• Log P: 2.7338667
• 摩尔折射率: 111.1688 cm^3
• 极化性: 42.354744 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7