9-methoxy-4-(3-methylpyridine-4-carbonyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 373613
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: C(=O)(N1Cc2c(c(cc(c3sccc3)c2)OC)OCC1)c1c(cncc1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccncc1C)c1cccs1
• InChI: InChI=1S/C21H20N2O3S/c1-14-12-22-6-5-17(14)21(24)23-7-8-26-20-16(13-23)10-15(11-18(20)25-2)19-4-3-9-27-19/h3-6,9-12H,7-8,13H2,1-2H3
• InChIKey: CMBVCIXCSMHPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-(3-methylpyridine-4-carbonyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-(3-methylpyridine-4-carbonyl)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(3-methylisonicotinoyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2199726
• LogD (pH = 7.4): 3.2288516
• Log P: 3.2289662
• 摩尔折射率: 105.4102 cm^3
• 极化性: 41.206562 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.93
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3