N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 757747
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(Cc2c(OCC1)cccc2)CC(=O)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCC1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H29N3O2/c24-20(22-18-10-9-17(18)21-16-6-2-3-7-16)14-23-11-12-25-19-8-4-1-5-15(19)13-23/h1,4-5,8,16-18,21H,2-3,6-7,9-14H2,(H,22,24)/t17-,18+/m1/s1
• InChIKey: AGSAOXRVMDMJKU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.426641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0781107
• LogD (pH = 7.4): -0.4485373
• Log P: 1.9957932
• 摩尔折射率: 97.9174 cm^3
• 极化性: 38.85857 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.78
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5