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

• ChemBase编号: 410990
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CCOC)CC)C
• Canonical SMILES: COCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC
• InChI: InChI=1S/C19H29N3O4/c1-6-22(9-10-25-5)18(23)12-15-13-26-17-8-7-14(19(24)20(2)3)11-16(17)21(15)4/h7-8,11,15H,6,9-10,12-13H2,1-5H3
• InChIKey: LFXRLVLFOGYQJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77508926
• LogD (pH = 7.4): 0.77509093
• Log P: 0.775091
• 摩尔折射率: 101.7145 cm^3
• 极化性: 38.275997 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 0.33
• LOG S: -3.44
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7