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

• ChemBase编号: 366328
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(c2c(OC(CC(=O)N(CCOC)C)C1)ccc(C(=O)N1CCCC1)c2)C
• Canonical SMILES: COCCN(C(=O)CC1CN(C)c2c(O1)ccc(c2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C20H29N3O4/c1-21(10-11-26-3)19(24)13-16-14-22(2)17-12-15(6-7-18(17)27-16)20(25)23-8-4-5-9-23/h6-7,12,16H,4-5,8-11,13-14H2,1-3H3
• InChIKey: NUZWDHLGPHZEQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-methyl-2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-methyl-2-[4-methyl-6-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]acetamide
• 别名: N-(2-methoxyethyl)-N-methyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8240719
• LogD (pH = 7.4): 0.82408035
• Log P: 0.82408047
• 摩尔折射率: 104.5069 cm^3
• 极化性: 39.391563 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 0.24
• LOG S: -2.42
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6