3-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

• ChemBase编号: 784769
• 分子式: C19H22N4O4S
• 平均质量: 402.46738
• 单一同位素质量: 402.1361762
• SMILES: S(=O)(=O)(c1cc2NC(=O)COc2cc1)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H22N4O4S/c24-19-13-27-18-7-6-16(10-17(18)21-19)28(25,26)22-15-5-3-9-23(12-15)11-14-4-1-2-8-20-14/h1-2,4,6-8,10,15,22H,3,5,9,11-13H2,(H,21,24)
• InChIKey: IWVOIUUNUQJENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
• IUPAC传统名: 3-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2,4-dihydro-1,4-benzoxazine-6-sulfonamide
• 别名: 3-oxo-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.247711
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.08431516
• LogD (pH = 7.4): 0.64151305
• Log P: 0.6568024
• 摩尔折射率: 105.0435 cm^3
• 极化性: 41.01096 Å^3
• 极化表面积: 100.63 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: 6
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.34
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4