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

• ChemBase编号: 827895
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC1(CO)CCCCC1)C
• Canonical SMILES: OCC1(CCCCC1)NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C21H31N3O4/c1-23(2)20(27)15-7-8-18-17(11-15)24(3)16(13-28-18)12-19(26)22-21(14-25)9-5-4-6-10-21/h7-8,11,16,25H,4-6,9-10,12-14H2,1-3H3,(H,22,26)
• InChIKey: QHCVWRZFBIRKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(hydroxymethyl)cyclohexyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[1-(hydroxymethyl)cyclohexyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[1-(hydroxymethyl)cyclohexyl]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: 13.757038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2745179
• LogD (pH = 7.4): 1.2745194
• Log P: 1.2745197
• 摩尔折射率: 108.2218 cm^3
• 极化性: 41.15617 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 0.26
• LOG S: -3.57
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5