N-methyl-5-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 753518
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: C1(C(=O)N2Cc3c(sc(c3)C(=O)NC)CC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C19H21N3O3S/c1-20-18(23)17-9-12-10-22(8-7-16(12)26-17)19(24)15-11-21(2)13-5-3-4-6-14(13)25-15/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: VJEIPAQOFZCLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.70174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9664267
• LogD (pH = 7.4): 1.9664409
• Log P: 1.9664414
• 摩尔折射率: 101.108 cm^3
• 极化性: 37.76486 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2