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

• ChemBase编号: 478514
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCN1C(=O)NCC1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCCN1CCNC1=O)C
• InChI: InChI=1S/C19H27N5O4/c1-22(2)18(26)13-4-5-16-15(10-13)23(3)14(12-28-16)11-17(25)20-6-8-24-9-7-21-19(24)27/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,20,25)(H,21,27)
• InChIKey: LWRVASQBYSZFIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.617796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79427475
• LogD (pH = 7.4): -0.7942734
• Log P: -0.7942731
• 摩尔折射率: 104.9204 cm^3
• 极化性: 39.253284 Å^3
• 极化表面积: 94.22 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: 2
• Log P: -1.13
• LOG S: -2.38
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6