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

• ChemBase编号: 418817
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CC1CC1)CCOC)C
• Canonical SMILES: COCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC1CC1
• InChI: InChI=1S/C21H31N3O4/c1-22(2)21(26)16-7-8-19-18(11-16)23(3)17(14-28-19)12-20(25)24(9-10-27-4)13-15-5-6-15/h7-8,11,15,17H,5-6,9-10,12-14H2,1-4H3
• InChIKey: PUZMFKSKNPGSDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclopropylmethyl)(2-methoxyethyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[cyclopropylmethyl(2-methoxyethyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(cyclopropylmethyl)(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): 1.1988584
• LogD (pH = 7.4): 1.1988603
• Log P: 1.1988603
• 摩尔折射率: 108.9079 cm^3
• 极化性: 41.22703 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 0.7
• LOG S: -2.64
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8