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

• ChemBase编号: 565758
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC1(CC1)COCC)C
• Canonical SMILES: CCOCC1(CNC(=O)CC2COc3c(N2C)cc(cc3)C(=O)N(C)C)CC1
• InChI: InChI=1S/C21H31N3O4/c1-5-27-14-21(8-9-21)13-22-19(25)11-16-12-28-18-7-6-15(20(26)23(2)3)10-17(18)24(16)4/h6-7,10,16H,5,8-9,11-14H2,1-4H3,(H,22,25)
• InChIKey: LXTIFSMSLPUDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[1-(ethoxymethyl)cyclopropyl]methyl}carbamoyl)methyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[({[1-(ethoxymethyl)cyclopropyl]methyl}carbamoyl)methyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-({[1-(ethoxymethyl)cyclopropyl]methyl}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: 15.321767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1193222
• LogD (pH = 7.4): 1.1193238
• Log P: 1.1193238
• 摩尔折射率: 108.6403 cm^3
• 极化性: 41.22703 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.43
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8