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

• ChemBase编号: 716694
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CCCC)C)C
• Canonical SMILES: CCCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C
• InChI: InChI=1S/C19H29N3O3/c1-6-7-10-21(4)18(23)12-15-13-25-17-9-8-14(19(24)20(2)3)11-16(17)22(15)5/h8-9,11,15H,6-7,10,12-13H2,1-5H3
• InChIKey: MNTSRGUVNSIAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[butyl(methyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[butyl(methyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[butyl(methyl)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): 1.7891558
• LogD (pH = 7.4): 1.7891575
• Log P: 1.7891575
• 摩尔折射率: 99.796 cm^3
• 极化性: 37.562874 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: 1.09
• LOG S: -2.66
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6