2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 834806
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(c2c(OC(CC(=O)N3CCOCC3)C1)ccc(C(=O)N1CCCC1)c2)C
• Canonical SMILES: O=C(N1CCOCC1)CC1CN(C)c2c(O1)ccc(c2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H27N3O4/c1-21-14-16(13-19(24)22-8-10-26-11-9-22)27-18-5-4-15(12-17(18)21)20(25)23-6-2-3-7-23/h4-5,12,16H,2-3,6-11,13-14H2,1H3
• InChIKey: WUZJDQBJJMDMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-methyl-6-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(morpholin-4-yl)ethanone
• 别名: 4-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-(pyrrolidin-1-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6525469
• LogD (pH = 7.4): 0.6525554
• Log P: 0.6525555
• 摩尔折射率: 102.5379 cm^3
• 极化性: 38.67298 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.31
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3