4-{[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 316945
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [n+]1([O-])ccc(C(=O)NCCN2Cc3c(OC(C2)CC)ccc(c3)OC)cc1
• Canonical SMILES: CCC1CN(CCNC(=O)c2cc[n+](cc2)[O-])Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C20H25N3O4/c1-3-17-14-22(13-16-12-18(26-2)4-5-19(16)27-17)11-8-21-20(24)15-6-9-23(25)10-7-15/h4-7,9-10,12,17H,3,8,11,13-14H2,1-2H3,(H,21,24)
• InChIKey: ZORAYZSIWDGGQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}pyridin-1-ium-1-olate
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.197146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.644255
• LogD (pH = 7.4): 0.6468454
• Log P: 0.7650804
• 摩尔折射率: 103.7204 cm^3
• 极化性: 39.21166 Å^3
• 极化表面积: 77.74 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.54
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4