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

• ChemBase编号: 380735
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccc2OCC1CC(=O)NC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H27N3O5/c1-22-15(11-18(25)21-20(13-24)4-5-20)12-28-17-3-2-14(10-16(17)22)19(26)23-6-8-27-9-7-23/h2-3,10,15,24H,4-9,11-13H2,1H3,(H,21,25)
• InChIKey: ANJBTBSBHTZXDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.589816
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27768838
• LogD (pH = 7.4): -0.277687
• Log P: -0.27768674
• 摩尔折射率: 103.4933 cm^3
• 极化性: 39.329685 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.97
• LOG S: -1.67
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5