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

• ChemBase编号: 641115
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCc1ccc(cc1)O)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C22H27N3O4/c1-24(2)22(28)16-6-9-20-19(12-16)25(3)17(14-29-20)13-21(27)23-11-10-15-4-7-18(26)8-5-15/h4-9,12,17,26H,10-11,13-14H2,1-3H3,(H,23,27)
• InChIKey: SONFOVBAXBTONA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[2-(4-hydroxyphenyl)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: 9.504587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9511071
• LogD (pH = 7.4): 1.9477711
• Log P: 1.9511515
• 摩尔折射率: 112.3742 cm^3
• 极化性: 42.23947 Å^3
• 极化表面积: 82.11 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: 0.63
• LOG S: -2.06
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6