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

• ChemBase编号: 580136
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC1(CC1)COC)C
• Canonical SMILES: COCC1(CNC(=O)CC2COc3c(N2C)cc(cc3)C(=O)N(C)C)CC1
• InChI: InChI=1S/C20H29N3O4/c1-22(2)19(25)14-5-6-17-16(9-14)23(3)15(11-27-17)10-18(24)21-12-20(7-8-20)13-26-4/h5-6,9,15H,7-8,10-13H2,1-4H3,(H,21,24)
• InChIKey: IZWQJRAWMGYIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[1-(methoxymethyl)cyclopropyl]methyl}carbamoyl)methyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[({[1-(methoxymethyl)cyclopropyl]methyl}carbamoyl)methyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-({[1-(methoxymethyl)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: 15.268172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7625142
• LogD (pH = 7.4): 0.7625159
• Log P: 0.7625159
• 摩尔折射率: 103.8917 cm^3
• 极化性: 39.391636 Å^3
• 极化表面积: 71.11 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: -0.44
• LOG S: -2.87
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7