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

• ChemBase编号: 724802
• 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(CC1)CO)C)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C
• InChI: InChI=1S/C20H29N3O4/c1-21(2)19(26)14-5-6-17-16(9-14)23(4)15(11-27-17)10-18(25)22(3)12-20(13-24)7-8-20/h5-6,9,15,24H,7-8,10-13H2,1-4H3
• InChIKey: UQLOZIJGAAAYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)carbamoyl)methyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)carbamoyl)methyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[{[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino]-2-oxoethyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34306353
• LogD (pH = 7.4): 0.34306547
• Log P: 0.3430655
• 摩尔折射率: 104.0372 cm^3
• 极化性: 39.32101 Å^3
• 极化表面积: 73.32 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: 4
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.59
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6