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

• ChemBase编号: 611796
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCCCO)C
• Canonical SMILES: OCCCCNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C18H27N3O4/c1-20(2)18(24)13-6-7-16-15(10-13)21(3)14(12-25-16)11-17(23)19-8-4-5-9-22/h6-7,10,14,22H,4-5,8-9,11-12H2,1-3H3,(H,19,23)
• InChIKey: YWZOKZWQEITXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-hydroxybutyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(4-hydroxybutyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(4-hydroxybutyl)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: 15.185831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12880118
• LogD (pH = 7.4): 0.12880284
• Log P: 0.12880285
• 摩尔折射率: 96.828 cm^3
• 极化性: 36.370964 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -1.09
• LOG S: -2.13
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7