N-{1-[4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)phenyl]-1H-pyrazol-4-yl}pyridine-3-carboxamide

• ChemBase编号: 356483
• 分子式: C27H25N5O4
• 平均质量: 483.5185
• 单一同位素质量: 483.19065431
• SMILES: n1(ncc(c1)NC(=O)c1cnccc1)c1ccc(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)cc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C27H25N5O4/c1-35-24-7-2-5-21-17-31(13-4-14-36-25(21)24)27(34)19-8-10-23(11-9-19)32-18-22(16-29-32)30-26(33)20-6-3-12-28-15-20/h2-3,5-12,15-16,18H,4,13-14,17H2,1H3,(H,30,33)
• InChIKey: ULAXRZAXQOEFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)phenyl]-1H-pyrazol-4-yl}pyridine-3-carboxamide
• IUPAC传统名: N-{1-[4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)phenyl]pyrazol-4-yl}pyridine-3-carboxamide
• 别名: N-(1-{4-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]phenyl}-1H-pyrazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.261343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5248919
• LogD (pH = 7.4): 2.528784
• Log P: 2.5288346
• 摩尔折射率: 137.1035 cm^3
• 极化性: 51.37855 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.93
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4