N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 766419
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C20H27N5O3/c1-27-18-4-2-3-14-9-13(12-28-19(14)18)10-22-20(26)17-11-25(24-23-17)16-7-5-15(21)6-8-16/h2-4,11,13,15-16H,5-10,12,21H2,1H3,(H,22,26)/t13?,15-,16+
• InChIKey: SJVNNZLCELYHQG-VHRNVKJDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.743335
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6110103
• LogD (pH = 7.4): -1.3227972
• Log P: 1.2456911
• 摩尔折射率: 116.1979 cm^3
• 极化性: 40.324677 Å^3
• 极化表面积: 104.29 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: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.72
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5