3-{[ethyl(propan-2-yl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 615371
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)N(C(C)C)CC)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N(C(C)C)CC
• InChI: InChI=1S/C20H31N3O4/c1-6-23(14(2)3)19(24)12-16-13-27-18-8-7-15(11-17(18)22(16)4)20(25)21-9-10-26-5/h7-8,11,14,16H,6,9-10,12-13H2,1-5H3,(H,21,25)
• InChIKey: OFVCHHPQDHGNFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(propan-2-yl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[ethyl(isopropyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[ethyl(isopropyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.3247979
• Log P: 1.3247979
• 摩尔折射率: 105.9852 cm^3
• 极化性: 40.111736 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
• Acid pKa: 15.131327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3247961

Provided by Chembridge

• Log P: -0.94
• LOG S: -2.46
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1