N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 380545
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(NC1(CN2CCOCC2)CCCC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C21H30N2O3/c24-20(18-7-12-26-19-6-2-1-5-17(19)15-18)22-21(8-3-4-9-21)16-23-10-13-25-14-11-23/h1-2,5-6,18H,3-4,7-16H2,(H,22,24)
• InChIKey: JOWQRRDUKZSBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.46854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9381517
• LogD (pH = 7.4): 2.3126013
• Log P: 2.462693
• 摩尔折射率: 101.388 cm^3
• 极化性: 39.866817 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.71
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4