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

• ChemBase编号: 464354
• 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)NCC(OC)(C)C)C
• Canonical SMILES: COC(CNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)(C)C
• InChI: InChI=1S/C19H29N3O4/c1-19(2,25-6)12-20-17(23)10-14-11-26-16-8-7-13(18(24)21(3)4)9-15(16)22(14)5/h7-9,14H,10-12H2,1-6H3,(H,20,23)
• InChIKey: YYVQIIWNCKPMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methoxy-2-methylpropyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-methoxy-2-methylpropyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-methoxy-2-methylpropyl)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: 15.212119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89175695
• LogD (pH = 7.4): 0.8917586
• Log P: 0.8917586
• 摩尔折射率: 101.1262 cm^3
• 极化性: 38.275997 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.05
• LOG S: -3.2
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6