N-cyclopropyl-2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetamide

• ChemBase编号: 468618
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(c2c(OC(CC(=O)NC3CC3)C1)ccc(C(=O)N1CCCC1)c2)C
• Canonical SMILES: O=C(CC1CN(C)c2c(O1)ccc(c2)C(=O)N1CCCC1)NC1CC1
• InChI: InChI=1S/C19H25N3O3/c1-21-12-15(11-18(23)20-14-5-6-14)25-17-7-4-13(10-16(17)21)19(24)22-8-2-3-9-22/h4,7,10,14-15H,2-3,5-6,8-9,11-12H2,1H3,(H,20,23)
• InChIKey: GYAJSDCUPNUIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-methyl-6-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]acetamide
• 别名: N-cyclopropyl-2-[4-methyl-6-(pyrrolidin-1-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1129359
• LogD (pH = 7.4): 1.1129444
• Log P: 1.1129445
• 摩尔折射率: 95.7779 cm^3
• 极化性: 36.119167 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.106657

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4