8-methoxy-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 765239
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)C2Cc3c(OC2)c(OC)ccc3)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C19H24N4O3/c1-25-17-4-2-3-13-9-14(10-26-18(13)17)19(24)22-15-5-7-16(8-6-15)23-11-20-21-12-23/h2-4,11-12,14-16H,5-10H2,1H3,(H,22,24)/t14?,15-,16-
• InChIKey: BLWSRJJZSCJPBG-KURUOMIPSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.056886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.986613
• LogD (pH = 7.4): 0.98687184
• Log P: 0.9868752
• 摩尔折射率: 98.2479 cm^3
• 极化性: 37.16477 Å^3
• 极化表面积: 78.27 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: 1
• Log P: 0.96
• LOG S: -2.62
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4