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

• ChemBase编号: 323554
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)N(C1CC1)CC)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N(C1CC1)CC
• InChI: InChI=1S/C20H29N3O4/c1-4-23(15-6-7-15)19(24)12-16-13-27-18-8-5-14(11-17(18)22(16)2)20(25)21-9-10-26-3/h5,8,11,15-16H,4,6-7,9-10,12-13H2,1-3H3,(H,21,25)
• InChIKey: UKYOYUHKFMRVIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.131327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0169775
• LogD (pH = 7.4): 1.0169795
• Log P: 1.0169795
• 摩尔折射率: 104.029 cm^3
• 极化性: 39.39178 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: -1.45
• LOG S: -2.01
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8