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

• ChemBase编号: 606305
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(=O)NC1CC1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC(=O)NC1CC1)C
• InChI: InChI=1S/C19H26N4O4/c1-22(2)19(26)12-4-7-16-15(8-12)23(3)14(11-27-16)9-17(24)20-10-18(25)21-13-5-6-13/h4,7-8,13-14H,5-6,9-11H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: FJPKKMQQFCYOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(cyclopropylcarbamoyl)methyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(cyclopropylcarbamoyl)methylcarbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[2-(cyclopropylamino)-2-oxoethyl]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: 12.546066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3981379
• LogD (pH = 7.4): -0.398139
• Log P: -0.39813626
• 摩尔折射率: 101.0404 cm^3
• 极化性: 38.098278 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -0.93
• LOG S: -2.45
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6