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

• ChemBase编号: 525432
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CCO)CCC)C
• Canonical SMILES: CCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CCO
• InChI: InChI=1S/C19H29N3O4/c1-5-8-22(9-10-23)18(24)12-15-13-26-17-7-6-14(19(25)20(2)3)11-16(17)21(15)4/h6-7,11,15,23H,5,8-10,12-13H2,1-4H3
• InChIKey: SCTOXHGWPYFTHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxyethyl)(propyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-hydroxyethyl)(propyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-hydroxyethyl)(propyl)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: 15.574261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6544851
• LogD (pH = 7.4): 0.65448684
• Log P: 0.65448684
• 摩尔折射率: 101.4873 cm^3
• 极化性: 38.205322 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.37
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7