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

• ChemBase编号: 501929
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCc1ncc[nH]1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCc1ncc[nH]1
• InChI: InChI=1S/C19H25N5O3/c1-23(2)19(26)13-4-5-16-15(10-13)24(3)14(12-27-16)11-18(25)22-7-6-17-20-8-9-21-17/h4-5,8-10,14H,6-7,11-12H2,1-3H3,(H,20,21)(H,22,25)
• InChIKey: PASJSJDTYQUQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(1H-imidazol-2-yl)ethyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[2-(1H-imidazol-2-yl)ethyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[2-(1H-imidazol-2-yl)ethyl]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: 12.94418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.63237655
• LogD (pH = 7.4): 0.10749808
• Log P: 0.15776475
• 摩尔折射率: 102.6195 cm^3
• 极化性: 38.473663 Å^3
• 极化表面积: 90.56 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: -1.08
• LOG S: -2.3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6