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

• ChemBase编号: 472441
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCCOC(C)C)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCCOC(C)C
• InChI: InChI=1S/C20H31N3O4/c1-14(2)26-10-6-9-21-19(24)12-16-13-27-18-8-7-15(20(25)22(3)4)11-17(18)23(16)5/h7-8,11,14,16H,6,9-10,12-13H2,1-5H3,(H,21,24)
• InChIKey: OEQUJDVTEBGPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-({[3-(propan-2-yloxy)propyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(3-isopropoxypropyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(3-isopropoxypropyl)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: 15.373469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.027948
• LogD (pH = 7.4): 1.0279497
• Log P: 1.0279497
• 摩尔折射率: 106.102 cm^3
• 极化性: 40.11159 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8