N-(2-cyclobutyl-1-methyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-1,3-benzodiazol-7-yl)oxolane-2-carboxamide

• ChemBase编号: 333917
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)N1Cc3c(c4c([nH]3)cccc4)CC1)c2)C1CCC1)C
• Canonical SMILES: O=C(C1CCCO1)Nc1cc(cc2c1n(C)c(n2)C1CCC1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C29H31N5O3/c1-33-26-22(31-27(33)17-6-4-7-17)14-18(15-23(26)32-28(35)25-10-5-13-37-25)29(36)34-12-11-20-19-8-2-3-9-21(19)30-24(20)16-34/h2-3,8-9,14-15,17,25,30H,4-7,10-13,16H2,1H3,(H,32,35)
• InChIKey: INSXHXQKLIXPNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclobutyl-1-methyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-1,3-benzodiazol-7-yl)oxolane-2-carboxamide
• IUPAC传统名: N-(2-cyclobutyl-3-methyl-6-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-benzodiazol-4-yl)oxolane-2-carboxamide
• 别名: N-[2-cyclobutyl-1-methyl-5-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)-1H-benzimidazol-7-yl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.459408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4425366
• LogD (pH = 7.4): 3.590738
• Log P: 3.5930693
• 摩尔折射率: 142.6668 cm^3
• 极化性: 55.75913 Å^3
• 极化表面积: 92.25 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: 5
• 质子供体: 2
• Log P: 4.0
• LOG S: -7.49
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 4