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

• ChemBase编号: 752744
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(c2c(OC(CC(=O)NC3CCCC3)C1)ccc(C(=O)N1CCCC1)c2)C
• Canonical SMILES: O=C(CC1CN(C)c2c(O1)ccc(c2)C(=O)N1CCCC1)NC1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-23-14-17(13-20(25)22-16-6-2-3-7-16)27-19-9-8-15(12-18(19)23)21(26)24-10-4-5-11-24/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3,(H,22,25)
• InChIKey: DBXNFQQVJVSUPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2426605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.002073
• LogD (pH = 7.4): 2.0020816
• Log P: 2.0020819
• 摩尔折射率: 104.9799 cm^3
• 极化性: 39.792614 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4