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

• ChemBase编号: 864264
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CC1(COC1)C)C)C
• Canonical SMILES: CN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC1(C)COC1
• InChI: InChI=1S/C20H29N3O4/c1-20(12-26-13-20)11-22(4)18(24)9-15-10-27-17-7-6-14(19(25)21(2)3)8-16(17)23(15)5/h6-8,15H,9-13H2,1-5H3
• InChIKey: RJBFMJBYVMODKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-({methyl[(3-methyloxetan-3-yl)methyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-({methyl[(3-methyloxetan-3-yl)methyl]carbamoyl}methyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-(2-{methyl[(3-methyloxetan-3-yl)methyl]amino}-2-oxoethyl)-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): 0.68772185
• LogD (pH = 7.4): 0.68772376
• Log P: 0.6877238
• 摩尔折射率: 104.104 cm^3
• 极化性: 39.391636 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.91
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5