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

• ChemBase编号: 561591
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(C(C1CC1)C1CC1)C)C
• Canonical SMILES: CN(C(C1CC1)C1CC1)C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C22H31N3O3/c1-23(2)22(27)16-9-10-19-18(11-16)24(3)17(13-28-19)12-20(26)25(4)21(14-5-6-14)15-7-8-15/h9-11,14-15,17,21H,5-8,12-13H2,1-4H3
• InChIKey: LLUZJXLRYWUPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(dicyclopropylmethyl)(methyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[dicyclopropylmethyl(methyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(dicyclopropylmethyl)(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): 2.0861776
• LogD (pH = 7.4): 2.0861802
• Log P: 2.0861802
• 摩尔折射率: 109.4766 cm^3
• 极化性: 41.630604 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: 1.11
• LOG S: -2.96
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6