4-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 543921
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C1Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H23N3O4S/c1-18-12-15(23-14-7-3-2-6-13(14)18)16(20)17-8-11-24(21,22)19-9-4-5-10-19/h2-3,6-7,15H,4-5,8-12H2,1H3,(H,17,20)
• InChIKey: LPGCGIFXFJNXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: 4-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: 4-methyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.400255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1573162
• LogD (pH = 7.4): 0.15733065
• Log P: 0.15733087
• 摩尔折射率: 91.0857 cm^3
• 极化性: 35.68633 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.38
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4