1-[(1s,4s)-4-aminocyclohexyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 778477
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H27N5O2/c21-16-5-7-17(8-6-16)25-13-18(23-24-25)20(26)22-12-14-9-10-27-19-4-2-1-3-15(19)11-14/h1-4,13-14,16-17H,5-12,21H2,(H,22,26)/t14?,16-,17+
• InChIKey: OOTHLGQHXHLOIY-ZXFUBFMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1s,4s)-4-aminocyclohexyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(1s,4s)-4-aminocyclohexyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.744383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0503272
• LogD (pH = 7.4): -0.7621178
• Log P: 1.8065196
• 摩尔折射率: 114.4345 cm^3
• 极化性: 39.627216 Å^3
• 极化表面积: 95.06 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: 1.43
• LOG S: -3.12
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 4