4-[(4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}furan-2-yl)methyl]morpholine

• ChemBase编号: 590714
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1cc(oc1)CN1CCOCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H22ClN3O3/c22-18-3-1-2-16-17-12-25(5-4-19(17)23-20(16)18)21(26)14-10-15(28-13-14)11-24-6-8-27-9-7-24/h1-3,10,13,23H,4-9,11-12H2
• InChIKey: WCZWWFIPOOKZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}furan-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}furan-2-yl)methyl]morpholine
• 别名: 6-chloro-2-[5-(4-morpholinylmethyl)-3-furoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8830376
• LogD (pH = 7.4): 2.2066743
• Log P: 2.2128491
• 摩尔折射率: 108.7393 cm^3
• 极化性: 42.198547 Å^3
• 极化表面积: 61.71 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: 1
• Log P: 2.11
• LOG S: -3.92
• 极化表面积: 61.71 Å^2
• 可自由旋转的化学键: 3