N-[2-cyclobutyl-1-methyl-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1H-1,3-benzodiazol-7-yl]oxolane-2-carboxamide

• ChemBase编号: 738363
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)N1CC=C(CC1)c1ccccc1)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C29H32N4O3/c1-32-26-23(30-27(32)21-9-5-10-21)17-22(18-24(26)31-28(34)25-11-6-16-36-25)29(35)33-14-12-20(13-15-33)19-7-3-2-4-8-19/h2-4,7-8,12,17-18,21,25H,5-6,9-11,13-16H2,1H3,(H,31,34)
• InChIKey: BQMKTGHMBWOLEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-cyclobutyl-1-methyl-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1H-1,3-benzodiazol-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-cyclobutyl-3-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1,3-benzodiazol-4-yl]oxolane-2-carboxamide
• 别名: N-{2-cyclobutyl-1-methyl-5-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-1H-benzimidazol-7-yl}tetrahydro-2-furancarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -7.53

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.459484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8192976
• LogD (pH = 7.4): 3.9678571
• Log P: 3.9701953
• 摩尔折射率: 141.2622 cm^3
• 极化性: 54.074017 Å^3
• 极化表面积: 76.46 Å^2