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

• ChemBase编号: 745179
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(C1CC1)CCC(C)C)C
• Canonical SMILES: CC(CCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C1CC1)C
• InChI: InChI=1S/C22H33N3O3/c1-15(2)10-11-25(17-7-8-17)21(26)13-18-14-28-20-9-6-16(22(27)23(3)4)12-19(20)24(18)5/h6,9,12,15,17-18H,7-8,10-11,13-14H2,1-5H3
• InChIKey: OUFFUUBHWGPKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclopropyl(3-methylbutyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[cyclopropyl(3-methylbutyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[cyclopropyl(3-methylbutyl)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): 2.5417392
• LogD (pH = 7.4): 2.5417411
• Log P: 2.5417411
• 摩尔折射率: 111.5558 cm^3
• 极化性: 42.354744 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.57
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7