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

• ChemBase编号: 577249
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CC(=C)C)CC)C
• Canonical SMILES: CCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC(=C)C
• InChI: InChI=1S/C20H29N3O3/c1-7-23(12-14(2)3)19(24)11-16-13-26-18-9-8-15(20(25)21(4)5)10-17(18)22(16)6/h8-10,16H,2,7,11-13H2,1,3-6H3
• InChIKey: DZRVEFIBVZYCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(2-methylprop-2-en-1-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[ethyl(2-methylprop-2-en-1-yl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[ethyl(2-methylprop-2-en-1-yl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7966757
• LogD (pH = 7.4): 1.7966776
• Log P: 1.7966776
• 摩尔折射率: 104.1157 cm^3
• 极化性: 39.157875 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.02
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6