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

• ChemBase编号: 472916
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC1(CC1)CC)C
• Canonical SMILES: CCC1(CC1)NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O3/c1-5-19(8-9-19)20-17(23)11-14-12-25-16-7-6-13(18(24)21(2)3)10-15(16)22(14)4/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,20,23)
• InChIKey: AFGQRKULNKMXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-ethylcyclopropyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(1-ethylcyclopropyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(1-ethylcyclopropyl)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: 15.080388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5102444
• LogD (pH = 7.4): 1.510246
• Log P: 1.510246
• 摩尔折射率: 97.3991 cm^3
• 极化性: 36.840336 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5